[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine

• ChemBase编号: 307485
• 分子式: C6H12N4
• 平均质量: 140.18628
• 单一同位素质量: 140.1061964
• SMILES: n1(c(nnc1)CNC)CC
• Canonical SMILES: CNCc1nncn1CC
• InChI: InChI=1S/C6H12N4/c1-3-10-5-8-9-6(10)4-7-2/h5,7H,3-4H2,1-2H3
• InChIKey: FIFZEXOHPKVYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methylmethanamine

登记号

• MDL号: MFCD09055344

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0063581
• LogD (pH = 7.4): -1.3324171
• Log P: -0.8936766
• 摩尔折射率: 41.4493 cm^3
• 极化性: 15.076593 Å^3
• 极化表面积: 42.74 Å^2