2-{3-[2-(methylsulfanyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 346556
• 分子式: C9H14F3N3OS
• 平均质量: 269.2871696
• 单一同位素质量: 269.08096774
• SMILES: c1(nc(nn1CCO)CCSC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)CC(F)(F)F)CCO
• InChI: InChI=1S/C9H14F3N3OS/c1-17-5-2-7-13-8(6-9(10,11)12)15(14-7)3-4-16/h16H,2-6H2,1H3
• InChIKey: XFWAOJQYMWZMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(methylsulfanyl)ethyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[2-(methylsulfanyl)ethyl]-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-[2-(methylthio)ethyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.386363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7005999
• LogD (pH = 7.4): 1.7006644
• Log P: 1.7006652
• 摩尔折射率: 72.1335 cm^3
• 极化性: 22.097593 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.17
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7