N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide

• ChemBase ID: 798677
• Molecular Formular: C11H10Cl2F2N4O3S
• Molecular Mass: 387.1899064
• Monoisotopic Mass: 385.981873
• SMILES: CS(=O)(=O)Nc1c(cc(c(c1)n1nc(n(c1=O)C(F)F)C)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
• InChI: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
• InChIKey: OORLZFUTLGXMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
• IUPAC Traditional name: sulfentrazone
• Synonyms: n-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1h-1,2,4-triazol-1-yl)phenyl)methanesulfonamide

Database IDs

• CAS Number: 122836-35-5

CALCULATED PROPERTIES

• Acid pKa: 7.320683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0476727
• LogD (pH = 7.4): 1.7666607
• Log P: 2.053439
• Molar Refractivity: 79.0383 cm^3
• Polarizability: 30.92404 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%