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

• ChemBase编号: 309663
• 分子式: C5H8ClN3
• 平均质量: 145.59012
• 单一同位素质量: 145.04067495
• SMILES: n1c([nH]nc1CC)CCl
• Canonical SMILES: CCc1n[nH]c(n1)CCl
• InChI: InChI=1S/C5H8ClN3/c1-2-4-7-5(3-6)9-8-4/h2-3H2,1H3,(H,7,8,9)
• InChIKey: JINFTCDNSRINLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5829735
• LogD (pH = 7.4): 1.531566
• Log P: 1.583723
• 摩尔折射率: 37.3647 cm^3
• 极化性: 13.587631 Å^3
• 极化表面积: 41.57 Å^2