methyl 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate

• ChemBase编号: 310192
• 分子式: C5H6BrN3O2
• 平均质量: 220.02404
• 单一同位素质量: 218.96433845
• SMILES: c1(nc(nn1C)Br)C(=O)OC
• Canonical SMILES: Cn1nc(nc1C(=O)OC)Br
• InChI: InChI=1S/C5H6BrN3O2/c1-9-3(4(10)11-2)7-5(6)8-9/h1-2H3
• InChIKey: NCYGUUBYLZQAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate
• IUPAC传统名: methyl 5-bromo-2-methyl-1,2,4-triazole-3-carboxylate
• 别名: methyl 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95421124
• LogD (pH = 7.4): 0.95421124
• Log P: 0.95421124
• 摩尔折射率: 53.7355 cm^3
• 极化性: 15.786098 Å^3
• 极化表面积: 57.01 Å^2