| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:39:41 UTC |
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| Update Date | 2016-10-28 10:04:27 UTC |
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| Accession Number | CHEM008156 |
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| Identification |
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| Common Name | Tolyltriazole [1H-Benzotriazole, 5-methyl-] |
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| Class | Small Molecule |
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| Description | A member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- Suspected Compounds
- Suspected Compounds - Waste Water
- Suspected Compounds – Schymanski Project
- ToxCast & Tox21 Chemicals
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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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| 5-Tolyltriazole | ChEBI | | Tolutriazole | ChEBI | | 5-Methyl-1H-benzotriazole | MeSH |
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| Chemical Formula | C7H7N3 |
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| Average Molecular Mass | 133.154 g/mol |
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| Monoisotopic Mass | 133.064 g/mol |
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| CAS Registry Number | 136-85-6 |
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| IUPAC Name | 6-methyl-1H-1,2,3-benzotriazole |
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| Traditional Name | 5-methyl-3H-1,2,3-benzotriazole |
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| SMILES | CC1=CC2=C(C=C1)N=NN2 |
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| InChI Identifier | InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) |
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| InChI Key | LRUDIIUSNGCQKF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzotriazoles |
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| Sub Class | Not Available |
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| Direct Parent | Benzotriazoles |
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| Alternative Parents | |
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| Substituents | - Benzotriazole
- Benzenoid
- Heteroaromatic compound
- 1,2,3-triazole
- Triazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-001i-0900000000-80a3e20e49e8c8c1b5be | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-45a69463ec3ae117f7b3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05rr-4900000000-bbb0bd0dacf4ec2685f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-7a8b2399e12f62f9586b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f89-0900000000-6ccf1ee2c85e32d03f85 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0900000000-d3d03da2ee30c18767c7 | 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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| | Status | Value | Unit | Sample Location | Reference |
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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 | 83455 |
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| PubChem Compound ID | 8705 |
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| Kegg Compound ID | Not Available |
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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 | |
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