NGX
Summary
| Name: | (2S)-1-(3-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol |
| Formula: | C11 H12 Cl N3 O |
| Formal charge: | 0 |
| Formula weight: | 237.685 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(3-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-(3-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(Cc1cccc(Cl)c1)Cn1cncn1 |
| InChI | InChI | 1.06 | InChI=1S/C11H12ClN3O/c12-10-3-1-2-9(4-10)5-11(16)6-15-8-13-7-14-15/h1-4,7-8,11,16H,5-6H2/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | PZYJRCQIDAUQHX-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](Cn1cncn1)Cc2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | O[CH](Cn1cncn1)Cc2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)C[C@@H](Cn2cncn2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(Cn2cncn2)O |
