2-{4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}ethan-1-amine

• ChemBase编号: 457216
• 分子式: C11H11F3N4
• 平均质量: 256.2270496
• 单一同位素质量: 256.09358103
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1)CCN
• Canonical SMILES: NCCc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3N4/c12-11(13,14)8-3-1-2-4-9(8)18-7-16-17-10(18)5-6-15/h1-4,7H,5-6,15H2
• InChIKey: CQQBCDDEYOBICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}ethanamine
• 别名: (2-{4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9015423
• LogD (pH = 7.4): -0.98855394
• Log P: 1.0897547
• 摩尔折射率: 72.6961 cm^3
• 极化性: 22.754105 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.41
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 3