≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 1.5 |
|---|
| Canonical Smiles | COC(=O)C1=CC(=CC=C1)N2C=NC=N2 |
|---|---|
| IUPAC Name | methyl 3-(1,2,4-triazol-1-yl)benzoate |
| InChIKey | NKGYSGGAEUCELQ-UHFFFAOYSA-N |
| INCHI | 1S/C10H9N3O2/c1-15-10(14)8-3-2-4-9(5-8)13-7-11-6-12-13/h2-7H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC(=CC=C1)N2C=NC=N2 |
| Molecular Weight | 203.20 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,4-triazoles |
| Alternative Parents | Benzoic acid esters Benzoyl derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2521455 | Certificate of Analysis | May 12, 2025 | M730534 |
| E2521469 | Certificate of Analysis | May 12, 2025 | M730534 |
| E2521470 | Certificate of Analysis | May 12, 2025 | M730534 |
| E2521579 | Certificate of Analysis | May 12, 2025 | M730534 |
| Sensitivity | light sensitive |
|---|---|
| Molecular Weight | 203.200 g/mol |
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 203.069 Da |
| Monoisotopic Mass | 203.069 Da |
| Topological Polar Surface Area | 57.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 235.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
