3-amino-1H-1,2,4-triazole-5-carboxylic acid

• ChemBase编号: 34727
• 分子式: C3H4N4O2
• 平均质量: 128.08946
• 单一同位素质量: 128.03342539
• SMILES: n1c([nH]nc1N)C(=O)O
• Canonical SMILES: Nc1nc([nH]n1)C(=O)O
• InChI: InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)
• InChIKey: MVRGLMCHDCMPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1H-1,2,4-triazole-5-carboxylic acid; 5-amino-4H-1,2,4-triazole-3-carboxylic acid; 5-amino-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-amino-2H-1,2,4-triazole-3-carboxylic acid; 5-amino-4H-1,2,4-triazole-3-carboxylic acid; 5-amino-1H-1,2,4-triazole-3-carboxylic acid
• 别名: 5-Amino-2H-1,2,4-triazole-3-carboxylic acid; 5-Amino-1H-1,2,4-triazole-3-carboxylic acid; 5-Amino-4H-1,2,4-triazole-3-carboxylic acid; 3-Amino-1H-1,2,4-triazole-5-carboxylic acid; 5-amino-4H-1,2,4-triazole-3-carboxylic acid; 3-AMino-1,2,4-triazole-5-carboxylic acid; 5-amino-1H-1,2,4-triazole-3-carboxylic acid

登记号

• CAS号: 3641-13-2
• MDL号: MFCD00225624; MFCD00010620
• PubChem SID: 160998034
• PubChem CID: 77200

理论计算性质

• Acid pKa: 3.834367
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1934505
• LogD (pH = 7.4): -3.7651803
• Log P: -0.524102
• 摩尔折射率: 30.2993 cm^3
• 极化性: 10.006878 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): -0.184

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%