Q86
Summary
| Name: | 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one |
| Synonyms: | 4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone |
| Formula: | C12 H13 N3 O |
| Formal charge: | 0 |
| Formula weight: | 215.251 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one |
| OpenEye OEToolkits | 1.6.1 | 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(CCc1ccccc1)Cn2ncnc2 |
| SMILES_CANONICAL | CACTVS | 3.352 | O=C(CCc1ccccc1)Cn2cncn2 |
| SMILES | CACTVS | 3.352 | O=C(CCc1ccccc1)Cn2cncn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCC(=O)Cn2cncn2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCC(=O)Cn2cncn2 |
| InChI | InChI | 1.03 | InChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2 |
| InChIKey | InChI | 1.03 | WVMHBWUDAPTOQF-UHFFFAOYSA-N |
