for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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(=O)N1C2=CC=C(C=C2)Cl)CC#N |
|---|---|
| IUPAC Name | 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile |
| InChIKey | GCJODHXJFLNYFK-UHFFFAOYSA-N |
| INCHI | 1S/C11H9ClN4O/c1-8-14-15(7-6-13)11(17)16(8)10-4-2-9(12)3-5-10/h2-5H,7H2,1H3 |
| Isomeric SMILES | CC1=NN(C(=O)N1C2=CC=C(C=C2)Cl)CC#N |
| PubChem CID | 3620264 |
| Molecular Weight | 248.67 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Chlorobenzenes Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - 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 | 248.670 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 248.046 Da |
| Monoisotopic Mass | 248.046 Da |
| Topological Polar Surface Area | 59.700 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 392.000 |
| 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-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile , CAS No.860786-60-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)