3-chloro-N-hydroxy-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 60280
• 分子式: C3H3ClN4O2
• 平均质量: 162.53452
• 单一同位素质量: 161.99445304
• SMILES: c1(nc(n[nH]1)Cl)C(=O)NO
• Canonical SMILES: ONC(=O)c1nc(n[nH]1)Cl
• InChI: InChI=1S/C3H3ClN4O2/c4-3-5-1(6-7-3)2(9)8-10/h10H,(H,8,9)(H,5,6,7)
• InChIKey: FUHUDBAMAQACLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-hydroxy-1H-1,2,4-triazole-5-carboxamide; 5-chloro-N-hydroxy-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: 5-chloro-N-hydroxy-2H-1,2,4-triazole-3-carboxamide; 5-chloro-N-hydroxy-1H-1,2,4-triazole-3-carboxamide
• 别名: 3-Chloro-N-hydroxy-1H-1,2,4-triazole-5-carboxamide; 5-chloro-N-hydroxy-1H-1,2,4-triazole-3-carboxamide

登记号

• MDL号: MFCD19103328
• PubChem SID: 162026021
• PubChem CID: 52996917

理论计算性质

• Acid pKa: 4.535597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0027292
• LogD (pH = 7.4): -1.6586217
• Log P: -0.093204565
• 摩尔折射率: 34.4493 cm^3
• 极化性: 12.093822 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false