Molecule ID: 93483

IUPAC Name: (4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate

Description: The molecule is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.

SMILES: Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1

SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][O][C][S][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch2]

InChI: InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2

Molecular Properties:
- Polar Surface Area: 68.4 Ų
- LogP: 5.8