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

• ChemBase编号: 286623
• 分子式: C10H12N4
• 平均质量: 188.22908
• 单一同位素质量: 188.1061964
• SMILES: n1c(n[nH]c1C)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1[nH]nc(n1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H12N4/c1-6-3-4-8(5-9(6)11)10-12-7(2)13-14-10/h3-5H,11H2,1-2H3,(H,12,13,14)
• InChIKey: SWCMPQVMSNJSOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14610815
• PubChem SID: 180672154
• PubChem CID: 61277109

理论计算性质

• Acid pKa: 12.1777315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9174142
• LogD (pH = 7.4): 1.9199662
• Log P: 1.920006
• 摩尔折射率: 68.5129 cm^3
• 极化性: 21.19231 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

• 疏水性(logP): 1.506

产品相关信息

• 纯度: 95%