Molecule ID: 86306

IUPAC Name: ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Description: The molecule is a triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a triazole insecticide, an aryl sulfide and an ethyl ester. It derives from a hydride of a 1H-1,2,4-triazole.

SMILES: CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C

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

InChI: InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: 2.7