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

• ChemBase编号: 651798
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c1(n(ncn1)Cc1cc(ccc1)C)Cn1nccn1
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1Cn1nccn1
• InChI: InChI=1S/C13H14N6/c1-11-3-2-4-12(7-11)8-18-13(14-10-17-18)9-19-15-5-6-16-19/h2-7,10H,8-9H2,1H3
• InChIKey: HHRYLRIIJUDSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5021943
• LogD (pH = 7.4): 1.5022792
• Log P: 1.5022802
• 摩尔折射率: 95.5609 cm^3
• 极化性: 26.653196 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.21
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4