diamino-1H-1,2,4-triazole-1-carboximidamide hydrochloride

• ChemBase编号: 85151
• 分子式: C3H8ClN7
• 平均质量: 177.59552
• 单一同位素质量: 177.05297097
• SMILES: n1(c(nc(n1)N)N)C(=N)N.Cl
• Canonical SMILES: Nc1nn(c(n1)N)C(=N)N.Cl
• InChI: InChI=1S/C3H7N7.ClH/c4-1(5)10-3(7)8-2(6)9-10;/h(H3,4,5)(H4,6,7,8,9);1H
• InChIKey: SZPBWJYIVIJVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diamino-1H-1,2,4-triazole-1-carboximidamide hydrochloride
• IUPAC传统名: diamino-1,2,4-triazole-1-carboximidamide hydrochloride
• 别名: 3,5-diamino-1H-1,2,4-triazole-1-carboximidamide hydrochloride

登记号

• MDL号: MFCD00831964
• PubChem SID: 162072267
• PubChem CID: 24905887

理论计算性质

• Acid pKa: 15.434036
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.9880624
• LogD (pH = 7.4): -3.3760703
• Log P: -1.5902807
• 摩尔折射率: 58.8956 cm^3
• 极化性: 12.373038 Å^3
• 极化表面积: 132.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true