Molecule ID: 6440728

IUPAC Name: (E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

Description: The molecule is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole antifungal agent and a conazole fungicide. It is an enantiomer of a (S)-diniconazole.

SMILES: CC(C)(C)[C@@H](O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1]

InChI: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 50.9 Ų
- LogP: 4.2