[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methanamine

• ChemBase编号: 307021
• 分子式: C8H9N5
• 平均质量: 175.19056
• 单一同位素质量: 175.08579531
• SMILES: n1c(n[nH]c1CN)c1ccncc1
• Canonical SMILES: NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C8H9N5/c9-5-7-11-8(13-12-7)6-1-3-10-4-2-6/h1-4H,5,9H2,(H,11,12,13)
• InChIKey: BIZJPAORZHDEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC传统名: [5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methanamine
• 别名: 1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine

登记号

• CAS号: 131052-50-1
• MDL号: MFCD17255747

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2538764
• LogD (pH = 7.4): -1.1207291
• Log P: -1.0757376
• 摩尔折射率: 59.9741 cm^3
• 极化性: 18.99673 Å^3
• 极化表面积: 80.48 Å^2