Molecule ID: 12056760

IUPAC Name: sodium;(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)-[2-(trifluoromethoxy)phenyl]sulfonylazanide

Description: The molecule is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-).

SMILES: COc1nn(C([O-])=NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C.[Na+]

SELFIES: [C][O][C][=N][N][Branch2][Ring1][=C][C][Branch1][C][O-1][=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].[Na+1]

InChI: InChI=1S/C12H11F3N4O6S.Na/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);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: nan