3-(4-chlorophenyl)-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 466061
• 分子式: C13H13ClF3N3O2S
• 平均质量: 367.7744296
• 单一同位素质量: 367.03691001
• SMILES: n1c(nn(c1CCS(=O)(=O)C)CC(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(n1)CCS(=O)(=O)C)CC(F)(F)F
• InChI: InChI=1S/C13H13ClF3N3O2S/c1-23(21,22)7-6-11-18-12(9-2-4-10(14)5-3-9)19-20(11)8-13(15,16)17/h2-5H,6-8H2,1H3
• InChIKey: WWRRDPOUBQBQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-chlorophenyl)-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(4-chlorophenyl)-5-[2-(methylsulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5999427
• LogD (pH = 7.4): 2.5999517
• Log P: 2.599952
• 摩尔折射率: 102.8325 cm^3
• 极化性: 31.170712 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6