≥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 | CC1=CC=C(C=C1)C(=O)CSC2=NNC(=N2)N |
|---|---|
| IUPAC Name | 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone |
| InChIKey | JHDLHZXYXZZMGP-UHFFFAOYSA-N |
| INCHI | 1S/C11H12N4OS/c1-7-2-4-8(5-3-7)9(16)6-17-11-13-10(12)14-15-11/h2-5H,6H2,1H3,(H3,12,13,14,15) |
| Molecular Weight | 248.31 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Benzoyl derivatives Aryl alkyl ketones Toluenes Alkylarylthioethers Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl-phenylketone - Aryl thioether - Benzoyl - Aryl alkyl ketone - Alkylarylthioether - Toluene - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Thioether - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Amine - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 248.310 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 248.073 Da |
| Monoisotopic Mass | 248.073 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 268.000 |
| 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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone - ≥97% , CAS No.669056-12-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)