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

• ChemBase编号: 309751
• 分子式: C5H6ClN3O2
• 平均质量: 175.57304
• 单一同位素质量: 175.01485413
• SMILES: n1c(nn(c1)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)Cn1cnc(n1)Cl
• InChI: InChI=1S/C5H6ClN3O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3
• InChIKey: MSUOBKMEIQMTGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917071

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24701342
• LogD (pH = 7.4): 0.24701394
• Log P: 0.24701394
• 摩尔折射率: 50.4878 cm^3
• 极化性: 14.7687435 Å^3
• 极化表面积: 57.01 Å^2