Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-06-03 10:50:38 UTC |
---|
Update Date | 2016-11-09 01:22:54 UTC |
---|
Accession Number | CHEM043353 |
---|
Identification |
---|
Common Name | Propoxycarbazone |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
N-((2-(Methoxycarbonyl)phenyl)sulfonyl)-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid | MeSH | Sodium ((2-(methoxycarbonyl)phenyl)sulfonyl)((4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl)azanide | MeSH | Propoxycarbazone sodium | MeSH | Sodium methyl 2-((((4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl)-amino)sulfonyl)benzoate | MeSH | N-[2-(Methoxycarbonyl)benzenesulfonyl]-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate | Generator | N-[2-(Methoxycarbonyl)benzenesulphonyl]-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate | Generator | N-[2-(Methoxycarbonyl)benzenesulphonyl]-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid | Generator |
|
---|
Chemical Formula | C15H18N4O7S |
---|
Average Molecular Mass | 398.390 g/mol |
---|
Monoisotopic Mass | 398.090 g/mol |
---|
CAS Registry Number | 145026-81-9 |
---|
IUPAC Name | N-[2-(methoxycarbonyl)benzenesulfonyl]-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid |
---|
Traditional Name | N-[2-(methoxycarbonyl)benzenesulfonyl]-4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carboximidic acid |
---|
SMILES | CCCOC1=NN(C(O)=NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C |
---|
InChI Identifier | InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) |
---|
InChI Key | JTHMVYBOQLDDIY-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Benzoic acid esters |
---|
Alternative Parents | |
---|
Substituents | - Benzenesulfonamide
- Benzoate ester
- Benzenesulfonyl group
- Benzoyl
- Alkyl aryl ether
- Sulfonylurea
- Azole
- Triazoline
- Heteroaromatic compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Methyl ester
- Aminosulfonyl compound
- 1,2,4-triazole
- Sulfonyl
- Carboxylic acid ester
- Carbonic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06r5-4769000000-421ceb50b67d4b8993a0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-07bf-4910000000-eeca6c586ba3ba4ae563 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-9510000000-e4878616698035f4b2bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-5376aeb3953d5f0758b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08gi-8693000000-9f4b8ebaf84246d12773 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-35100179d1da17d30640 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 177355 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|