Molecule ID: 101659112

IUPAC Name: methyl 2-[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)phenyl]sulfanylacetate

Description: The molecule is a triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an aryl sulfide, a member of monochlorobenzenes, a member of monofluorobenzenes, a triazolopyridazine, a methyl ester and a thiocarbonyl compound.

SMILES: COC(=O)CSc1cc(-n2c(=O)n3n(c2=S)CCCC3)c(F)cc1Cl

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

InChI: InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-25-12-7-11(10(17)6-9(12)16)20-14(22)18-4-2-3-5-19(18)15(20)24/h6-7H,2-5,8H2,1H3

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 3.3