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

• ChemBase编号: 58557
• 分子式: C9H10N4
• 平均质量: 174.2025
• 单一同位素质量: 174.09054634
• SMILES: c1([nH]c(nn1)C)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13)
• InChIKey: ZULNBCXKBBLYRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09035013; MFCD08059833
• PubChem SID: 162063320
• PubChem CID: 23008673

理论计算性质

• Acid pKa: 12.141608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20673288
• LogD (pH = 7.4): 0.21287102
• Log P: 0.21323316
• 摩尔折射率: 63.4717 cm^3
• 极化性: 19.43287 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 56 - 58°C
• 疏水性(logP): 1.057

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%