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

• ChemBase编号: 266193
• 分子式: C9H10N4
• 平均质量: 174.2025
• 单一同位素质量: 174.09054634
• SMILES: n1c([nH]nc1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1[nH]nc(n1)C
• InChI: InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H,11,12,13)
• InChIKey: BBCYWHMUTPKZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 518065-43-5
• MDL号: MFCD15209611; MFCD06738891
• PubChem SID: 164322103
• PubChem CID: 28065267

理论计算性质

• Acid pKa: 10.70154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20579723
• LogD (pH = 7.4): 0.212944
• Log P: 0.21323316
• 摩尔折射率: 63.4717 cm^3
• 极化性: 19.428345 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: 179 - 181°C
• 疏水性(logP): 1.057

产品相关信息

• 纯度: 95%; 98%