3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole

• ChemBase编号: 309080
• 分子式: C5H8ClN3
• 平均质量: 145.59012
• 单一同位素质量: 145.04067495
• SMILES: n1(c(nnc1C)CCl)C
• Canonical SMILES: Cn1c(CCl)nnc1C
• InChI: InChI=1S/C5H8ClN3/c1-4-7-8-5(3-6)9(4)2/h3H2,1-2H3
• InChIKey: LSWIXGUFXFSQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole
• IUPAC传统名: 3-(chloromethyl)-4,5-dimethyl-1,2,4-triazole
• 别名: 3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole

登记号

• MDL号: MFCD18447649

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09905945
• LogD (pH = 7.4): -0.09853324
• Log P: -0.09852653
• 摩尔折射率: 37.7603 cm^3
• 极化性: 13.522933 Å^3
• 极化表面积: 30.71 Å^2