≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CC1=NN=C(N1CC2=CC=CC=C2)SCC(=O)O |
|---|---|
| IUPAC Name | 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid |
| InChIKey | PGMJHCVJXIPNFL-UHFFFAOYSA-N |
| INCHI | 1S/C12H13N3O2S/c1-9-13-14-12(18-8-11(16)17)15(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17) |
| Molecular Weight | 263.32 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Alkylarylthioethers Benzene and substituted derivatives Triazoles Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound 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. |
| External Descriptors | Not available |
| Molecular Weight | 263.320 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 263.073 Da |
| Monoisotopic Mass | 263.073 Da |
| Topological Polar Surface Area | 93.300 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 284.000 |
| 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-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid - ≥95% , CAS No.603070-41-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)