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

• ChemBase编号: 308721
• 分子式: C10H12N4
• 平均质量: 188.22908
• 单一同位素质量: 188.1061964
• SMILES: c1(n(cnn1)C)c1c(c(N)ccc1)C
• Canonical SMILES: Cn1cnnc1c1cccc(c1C)N
• InChI: InChI=1S/C10H12N4/c1-7-8(4-3-5-9(7)11)10-13-12-6-14(10)2/h3-6H,11H2,1-2H3
• InChIKey: IHCXIVACFCZCNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 933918-98-0
• MDL号: MFCD11844608

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82260066
• LogD (pH = 7.4): 0.82720685
• Log P: 0.82726586
• 摩尔折射率: 68.9689 cm^3
• 极化性: 21.197193 Å^3
• 极化表面积: 56.73 Å^2