2-ethanesulfonamido-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide

• ChemBase ID: 161180
• Molecular Formular: C13H13F4N5O3S2
• Molecular Mass: 427.3976328
• Monoisotopic Mass: 427.03959418
• SMILES: c1(c(cc(c(c1)C(=S)N)NS(=O)(=O)CC)n1c(=O)n(c(n1)C(F)(F)F)C)F
• Canonical SMILES: CCS(=O)(=O)Nc1cc(c(cc1C(=S)N)F)n1nc(n(c1=O)C)C(F)(F)F
• InChI: InChI=1S/C13H13F4N5O3S2/c1-3-27(24,25)20-8-5-9(7(14)4-6(8)10(18)26)22-12(23)21(2)11(19-22)13(15,16)17/h4-5,20H,3H2,1-2H3,(H2,18,26)
• InChIKey: LVKBXDHACCFCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethanesulfonamido-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide
• IUPAC Traditional name: 2-ethanesulfonamido-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide
• Synonyms: 4-[4,5-Dihydro-4-methyl-5-oxo-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-2-[(ethylsulfonyl)amino]-5-fluorobenzenecarbothioamide; 2-[2-Fluoro-4-(aminothiocarbonyl)-5-[(ethylsulfonyl)amino]phenyl]-4-methyl-5-(trifluoromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; HWH 4991; Bencarbazone

Database IDs

• CAS Number: 173980-17-1
• PubChem SID: 162255315
• PubChem CID: 11037341

CALCULATED PROPERTIES

• Acid pKa: 8.337155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.442571
• LogD (pH = 7.4): 1.4014124
• Log P: 1.443129
• Molar Refractivity: 92.5881 cm^3
• Polarizability: 34.602257 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B132200

Bencarbazone is used in the preparation of heterocyclylthiobenzamides as herbicides.