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

• ChemBase编号: 117055
• 分子式: C11H11F3N4
• 平均质量: 256.2270496
• 单一同位素质量: 256.09358103
• SMILES: c1(n(c(nn1)CNC)c1ccccc1)C(F)(F)F
• Canonical SMILES: CNCc1nnc(n1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4/c1-15-7-9-16-17-10(11(12,13)14)18(9)8-5-3-2-4-6-8/h2-6,15H,7H2,1H3
• InChIKey: JHZIREIKRXUUDH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107098
• PubChem CID: 52903786

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0146837
• LogD (pH = 7.4): 0.67990047
• Log P: 1.1235
• 摩尔折射率: 72.2485 cm^3
• 极化性: 22.82729 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

分子性质

理化性质

• 分配系数: 2.40476

产品相关信息

• 纯度: 95%
• 成盐信息: HCl