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

• ChemBase编号: 493148
• 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)CNC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNCc1nc(nn1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C12H13F3N4/c1-8-17-11(7-16-2)19(18-8)10-5-3-9(4-6-10)12(13,14)15/h3-6,16H,7H2,1-2H3
• InChIKey: SKUPXTFDXIMXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.9
• LOG S: -1.79
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 66.7669 cm^3
• 极化性: 24.550846 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23181029
• LogD (pH = 7.4): 1.9298357
• Log P: 2.4054668