≥97% 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 | COCC1=NNC(=S)N1C2=CC=CC=C2 |
|---|---|
| IUPAC Name | 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione |
| InChIKey | PRXNKTGXESJDAU-UHFFFAOYSA-N |
| INCHI | 1S/C10H11N3OS/c1-14-7-9-11-12-10(15)13(9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15) |
| Isomeric SMILES | COCC1=NNC(=S)N1C2=CC=CC=C2 |
| PubChem CID | 801567 |
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 | Benzene and substituted derivatives Triazolines Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Triazoline - Azacycle - Ether - Dialkyl ether - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - 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 |
| Molecular Weight | 221.280 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 221.062 Da |
| Monoisotopic Mass | 221.062 Da |
| Topological Polar Surface Area | 69.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 274.000 |
| 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 |
