2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethan-1-amine

• ChemBase编号: 610985
• 分子式: C12H13F3N4
• 平均质量: 270.2536296
• 单一同位素质量: 270.1092311
• SMILES: n1(c(nc(n1)C)CCN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCCc1nc(nn1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C12H13F3N4/c1-8-17-11(6-7-16)19(18-8)10-4-2-9(3-5-10)12(13,14)15/h2-5H,6-7,16H2,1H3
• InChIKey: FUSCPZJGSLWUAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94968647
• LogD (pH = 7.4): 0.08646411
• Log P: 2.2043462
• 摩尔折射率: 66.6917 cm^3
• 极化性: 24.479698 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: 1.83
• LOG S: -1.73
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 3