5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase编号: 306924
• 分子式: C8H9N5
• 平均质量: 175.19056
• 单一同位素质量: 175.08579531
• SMILES: n1(nnnc1)c1c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)n1cnnn1
• InChI: InChI=1S/C8H9N5/c1-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: YJHGQFPDVFRCGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03419536

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6890206
• LogD (pH = 7.4): 0.6950877
• Log P: 0.6951656
• 摩尔折射率: 52.7345 cm^3
• 极化性: 18.560051 Å^3
• 极化表面积: 69.62 Å^2