2-(3-chloro-5-hydrazinyl-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 121152
• 分子式: C4H8ClN5O
• 平均质量: 177.59222
• 单一同位素质量: 177.04173758
• SMILES: n1c(n(nc1Cl)CCO)NN
• Canonical SMILES: NNc1nc(nn1CCO)Cl
• InChI: InChI=1S/C4H8ClN5O/c5-3-7-4(8-6)10(9-3)1-2-11/h11H,1-2,6H2,(H,7,8,9)
• InChIKey: RYDXAPFLXYQPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-hydrazinyl-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-chloro-5-hydrazinyl-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(3-chloro-5-hydrazinyl-1H-1,2,4-triazol-1-yl)ethanol

登记号

• PubChem SID: 162215505
• PubChem CID: 60176831

理论计算性质

• Acid pKa: 15.37939
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.017066447
• LogD (pH = 7.4): 0.00859006
• Log P: 0.00892718
• 摩尔折射率: 55.1064 cm^3
• 极化性: 15.248422 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true