methyl 2-(3-bromo-5-methyl-1H-1,2,4-triazol-1-yl)acetate

• ChemBase编号: 121151
• 分子式: C6H8BrN3O2
• 平均质量: 234.05062
• 单一同位素质量: 232.97998851
• SMILES: n1c(nn(c1C)CC(=O)OC)Br
• Canonical SMILES: Cc1nc(nn1CC(=O)OC)Br
• InChI: InChI=1S/C6H8BrN3O2/c1-4-8-6(7)9-10(4)3-5(11)12-2/h3H2,1-2H3
• InChIKey: VDSRSFRUQKXKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-bromo-5-methyl-1H-1,2,4-triazol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-bromo-5-methyl-1,2,4-triazol-1-yl)acetate
• 别名: methyl 2-(3-bromo-5-methyl-1H-1,2,4-triazol-1-yl)acetate

登记号

• PubChem SID: 162215504
• PubChem CID: 60175648

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5201238
• LogD (pH = 7.4): 0.52013135
• Log P: 0.52013147
• 摩尔折射率: 57.5274 cm^3
• 极化性: 17.569674 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true