5-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 466696
• 分子式: C11H13N3
• 平均质量: 187.24102
• 单一同位素质量: 187.11094743
• SMILES: n1c([nH]nc1C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13N3/c1-7-4-5-10(6-8(7)2)11-12-9(3)13-14-11/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: ZFHZYGHHDVZBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(3,4-dimethylphenyl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.005884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2002704
• LogD (pH = 7.4): 3.1901958
• Log P: 3.2005258
• 摩尔折射率: 68.7279 cm^3
• 极化性: 21.821875 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1