≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CN=CC=C3 |
|---|---|
| IUPAC Name | 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid |
| InChIKey | XCKPYNYQYXIVMA-UHFFFAOYSA-N |
| INCHI | 1S/C16H14N4O3S/c1-23-13-6-4-12(5-7-13)20-15(11-3-2-8-17-9-11)18-19-16(20)24-10-14(21)22/h2-9H,10H2,1H3,(H,21,22) |
| Molecular Weight | 342.400 |
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 | Pyridines and derivatives |
| Subclass | Pyridyltriazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridyl-1,2,4-triazoles |
| Alternative Parents | Phenyl-1,2,4-triazoles Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Methoxyaniline - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Triazole - Heteroaromatic compound - Azole - 1,2,4-triazole - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Thioether - Azacycle - Sulfenyl compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring. |
| External Descriptors | Not available |
| Molecular Weight | 342.400 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 342.079 Da |
| Monoisotopic Mass | 342.079 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 420.000 |
| 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 |
![2-{[4-(4-methoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid - ≥95% CAS No(333408-91-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/9/M960519.jpg)