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

• ChemBase编号: 798677
• 分子式: C11H10Cl2F2N4O3S
• 平均质量: 387.1899064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
• IUPAC传统名: sulfentrazone
• 别名: n-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1h-1,2,4-triazol-1-yl)phenyl)methanesulfonamide

登记号

• CAS号: 122836-35-5

理论计算性质

• Acid pKa: 7.320683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0476727
• LogD (pH = 7.4): 1.7666607
• Log P: 2.053439
• 摩尔折射率: 79.0383 cm^3
• 极化性: 30.92404 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%