TBQ
Summary
| Name: | (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol |
| Synonyms: | (R)-tebuconazole |
| Formula: | C16 H22 Cl N3 O |
| Formal charge: | 0 |
| Formula weight: | 307.818 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | PXMNMQRDXWABCY-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn2cncn2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)(C)[C@](CCc1ccc(cc1)Cl)(Cn2cncn2)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O |
