Molecule ID: 3081367

IUPAC Name: 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide

Description: The molecule is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has a role as an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a N-sulfonylurea, a member of triazoles, an aromatic ether and an organofluorine compound. It is a conjugate acid of a flucarbazone(1-).

SMILES: COc1nn(C(O)=NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C

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

InChI: InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 2.4