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

• ChemBase编号: 124414
• 分子式: C5H6BrN3O2
• 平均质量: 220.02404
• 单一同位素质量: 218.96433845
• SMILES: n1c(nn(c1)CC(=O)OC)Br
• Canonical SMILES: COC(=O)Cn1cnc(n1)Br
• InChI: InChI=1S/C5H6BrN3O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3
• InChIKey: MOHORHHADUWSFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 709021-70-5
• MDL号: MFCD00479131
• PubChem SID: 162218767
• PubChem CID: 4095457

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39706516
• LogD (pH = 7.4): 0.3970667
• Log P: 0.39706674
• 摩尔折射率: 53.0867 cm^3
• 极化性: 15.861079 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