| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:41:27 UTC |
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| Update Date | 2016-11-09 01:13:45 UTC |
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| Accession Number | CHEM008232 |
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| Identification |
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| Common Name | Triazamate |
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| Class | Small Molecule |
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| Description | A triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Triazuron | ChEBI | | Triazamic acid | Generator | | Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid | Generator | | Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulphanyl]acetate | Generator | | Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulphanyl]acetic acid | Generator | | Triazamate | MeSH |
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| Chemical Formula | C13H22N4O3S |
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| Average Molecular Mass | 314.400 g/mol |
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| Monoisotopic Mass | 314.141 g/mol |
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| CAS Registry Number | 112143-82-5 |
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| IUPAC Name | ethyl 2-{[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate |
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| Traditional Name | triazamate |
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| SMILES | CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C |
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| InChI Identifier | InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 |
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| InChI Key | NKNFWVNSBIXGLL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thioethers |
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| Sub Class | Aryl thioethers |
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| Direct Parent | Aryl thioethers |
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| Alternative Parents | |
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| Substituents | - Aryl thioether
- Alkylarylthioether
- Azole
- 1,2,4-triazole
- Heteroaromatic compound
- Carboxylic acid ester
- Carbonic acid derivative
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Organoheterocyclic compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1179000000-220cbdfdf62720dcf3c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-5191000000-6663a20efba49c65f45f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldi-8290000000-52b7e198044affb3279a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02di-1092000000-610975d25b33468ec9e2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02vi-1290000000-7587fce541e28629eefb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5l-9120000000-13b2071c980c509da372 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 38576 |
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| PubChem Compound ID | 86306 |
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| Kegg Compound ID | C18770 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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