3-amino-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide hydrochloride

• ChemBase编号: 55438
• 分子式: C5H10ClN5O
• 平均质量: 191.6188
• 单一同位素质量: 191.05738765
• SMILES: c1(nc(n[nH]1)N)C(=O)N(C)C.Cl
• Canonical SMILES: CN(C(=O)c1[nH]nc(n1)N)C.Cl
• InChI: InChI=1S/C5H9N5O.ClH/c1-10(2)4(11)3-7-5(6)9-8-3;/h1-2H3,(H3,6,7,8,9);1H
• InChIKey: PQLDZHPFYKIKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide hydrochloride; 5-amino-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide hydrochloride
• IUPAC传统名: 5-amino-N,N-dimethyl-2H-1,2,4-triazole-3-carboxamide hydrochloride; 5-amino-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide hydrochloride
• 别名: 3-Amino-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide hydrochloride; 5-amino-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide hydrochloride

登记号

• MDL号: MFCD16618456
• PubChem SID: 162060201
• PubChem CID: 52997058

理论计算性质

• Acid pKa: 7.8501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51003164
• LogD (pH = 7.4): -0.63563734
• Log P: -0.5080939
• 摩尔折射率: 41.6259 cm^3
• 极化性: 14.050161 Å^3
• 极化表面积: 87.9 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

产品相关信息

• 成盐信息: HCl