3-(4H-1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide

• ChemBase编号: 656870
• 分子式: C12H11F3N4OS
• 平均质量: 316.3021496
• 单一同位素质量: 316.06056665
• SMILES: n1(c2cc(C(=O)NCCSC(F)(F)F)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCSC(F)(F)F
• InChI: InChI=1S/C12H11F3N4OS/c13-12(14,15)21-5-4-16-11(20)9-2-1-3-10(6-9)19-7-17-18-8-19/h1-3,6-8H,4-5H2,(H,16,20)
• InChIKey: PNMKPGPVIXFBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4H-1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 3-(1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide
• 别名: 3-(4H-1,2,4-triazol-4-yl)-N-{2-[(trifluoromethyl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.21953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9830173
• LogD (pH = 7.4): 1.9831516
• Log P: 1.9831532
• 摩尔折射率: 85.5502 cm^3
• 极化性: 27.354147 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6