3-methyl-1-(3-methylphenyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 574074
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)Cn1nccn1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1Cn1nccn1)C
• InChI: InChI=1S/C13H14N6/c1-10-4-3-5-12(8-10)19-13(16-11(2)17-19)9-18-14-6-7-15-18/h3-8H,9H2,1-2H3
• InChIKey: PXMBVNGQXFMEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-methylphenyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-(3-methylphenyl)-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazole
• 别名: 2-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-triazole

理论计算性质

Provided by Chembridge

• Log P: 1.96
• LOG S: -2.73
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 85.031 cm^3
• 极化性: 27.320429 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.054695
• LogD (pH = 7.4): 2.0547307
• Log P: 2.0547311