4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline

• ChemBase编号: 310448
• 分子式: C10H12N4
• 平均质量: 188.22908
• 单一同位素质量: 188.1061964
• SMILES: n1nc([nH]c1Cc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C10H12N4/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: VAIGNZQZVNFCIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502950

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13060178
• LogD (pH = 7.4): 0.14561635
• Log P: 0.14586747
• 摩尔折射率: 57.5327 cm^3
• 极化性: 20.519276 Å^3
• 极化表面积: 67.59 Å^2