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

• ChemBase编号: 121115
• 分子式: C4H5N3O3
• 平均质量: 143.1008
• 单一同位素质量: 143.03309104
• SMILES: n1c([nH]nc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(n[nH]1)O
• InChI: InChI=1S/C4H5N3O3/c1-10-3(8)2-5-4(9)7-6-2/h1H3,(H2,5,6,7,9)
• InChIKey: AGPKBXZPKSLZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215468
• PubChem CID: 1980094

理论计算性质

• Acid pKa: 5.638962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08228834
• LogD (pH = 7.4): -1.2393223
• Log P: 0.14715272
• 摩尔折射率: 32.3489 cm^3
• 极化性: 11.560277 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true