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

• ChemBase编号: 781494
• 分子式: C14H16F3N3OS
• 平均质量: 331.3565496
• 单一同位素质量: 331.09661781
• SMILES: c1(nc(nn1CCO)CCSC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)C(F)(F)F)CCSC
• InChI: InChI=1S/C14H16F3N3OS/c1-22-8-5-12-18-13(20(19-12)6-7-21)10-3-2-4-11(9-10)14(15,16)17/h2-4,9,21H,5-8H2,1H3
• InChIKey: MVLBHZCJPOANOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3947868
• LogD (pH = 7.4): 3.3948412
• Log P: 3.394842
• 摩尔折射率: 103.2087 cm^3
• 极化性: 30.33494 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: 3.12
• LOG S: -4.28
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7