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

• ChemBase编号: 309567
• 分子式: C4H6ClN3
• 平均质量: 131.56354
• 单一同位素质量: 131.02502489
• SMILES: n1c([nH]nc1C)CCl
• Canonical SMILES: Cc1nc([nH]n1)CCl
• InChI: InChI=1S/C4H6ClN3/c1-3-6-4(2-5)8-7-3/h2H2,1H3,(H,6,7,8)
• InChIKey: XXMNXHIONXLAIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22370141

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93427825
• LogD (pH = 7.4): 0.9029869
• Log P: 0.93475306
• 摩尔折射率: 32.7378 cm^3
• 极化性: 11.770551 Å^3
• 极化表面积: 41.57 Å^2