4-{2-[2-(trifluoromethyl)phenyl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 422864
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: C(c1c(CCn2cnnc2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCn1cnnc1)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)10-4-2-1-3-9(10)5-6-17-7-15-16-8-17/h1-4,7-8H,5-6H2
• InChIKey: SEPNKDDOXVMLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(trifluoromethyl)phenyl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,4-triazole
• 别名: 4-{2-[2-(trifluoromethyl)phenyl]ethyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0087068
• LogD (pH = 7.4): 2.0089796
• Log P: 2.008983
• 摩尔折射率: 59.467 cm^3
• 极化性: 20.54304 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.45
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3