≥90% 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.
| Sonrisas canónicas | CC1=NN(C(=O)N1C2=CC(=CC=C2)Cl)CC3=CC=C(C=C3)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 4-(3-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one |
| InChIKey | YEATYSCCXZAURT-UHFFFAOYSA-N |
| INCHI | 1S/C16H13ClN4O3/c1-11-18-19(10-12-5-7-14(8-6-12)21(23)24)16(22)20(11)15-4-2-3-13(17)9-15/h2-9H,10H2,1H3 |
| Isómeros SMILES | CC1=NN(C(=O)N1C2=CC(=CC=C2)Cl)CC3=CC=C(C=C3)[N+](=O)[O-] |
| PubChem CID | 4593059 |
| Peso molecular | 344.76 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,4-triazoles |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound |
| Descripción | 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 |
| Peso molecular | 344.750 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 344.068 Da |
| Monoisotopic Mass | 344.068 Da |
| Topological Polar Surface Area | 81.700 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 528.000 |
| 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 |
