(2Z)-3-(5-hydroxy-1H-1,2,4-triazol-3-yl)prop-2-enoic acid

• ChemBase编号: 121267
• 分子式: C5H5N3O3
• 平均质量: 155.1115
• 单一同位素质量: 155.03309104
• SMILES: n1c([nH]nc1/C=C\C(=O)O)O
• Canonical SMILES: OC(=O)/C=C\c1n[nH]c(n1)O
• InChI: InChI=1S/C5H5N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H,(H,9,10)(H2,6,7,8,11)/b2-1-
• InChIKey: KVHXGAAKITUNCJ-UPHRSURJSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(5-hydroxy-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
• IUPAC传统名: (2Z)-3-(5-hydroxy-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
• 别名: (Z)-3-(5-hydroxy-1H-1,2,4-triazol-3-yl)acrylic acid

登记号

• PubChem SID: 162215620
• PubChem CID: 71308080

理论计算性质

• Acid pKa: 2.5497246
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9923706
• LogD (pH = 7.4): -3.4935193
• Log P: 0.9095724
• 摩尔折射率: 36.9614 cm^3
• 极化性: 12.948375 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true