1-(4-methanesulfonylphenyl)-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 731138
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)C)cc1)c1ccccc1)Cn1ncnc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)n1nc(nc1Cn1cncn1)c1ccccc1
• InChI: InChI=1S/C18H16N6O2S/c1-27(25,26)16-9-7-15(8-10-16)24-17(11-23-13-19-12-20-23)21-18(22-24)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
• InChIKey: JNBOXBAAQKKUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-[4-(methylsulfonyl)phenyl]-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.74351
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0155492
• LogD (pH = 7.4): 2.0157678
• Log P: 2.0157704
• 摩尔折射率: 125.0256 cm^3
• 极化性: 40.057762 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 5