2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetic acid

• ChemBase编号: 307020
• 分子式: C4H5N3O3
• 平均质量: 143.1008
• 单一同位素质量: 143.03309104
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H5N3O3/c8-3(9)1-2-5-4(10)7-6-2/h1H2,(H,8,9)(H2,5,6,7,10)
• InChIKey: AWGDAHKJDXJEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC传统名: (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetic acid
• 别名: (5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetic acid

登记号

• CAS号: 70486-43-0
• MDL号: MFCD20502517

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4871588
• LogD (pH = 7.4): -4.006434
• Log P: -0.66762996
• 摩尔折射率: 29.5097 cm^3
• 极化性: 11.25852 Å^3
• 极化表面积: 90.79 Å^2