3-benzyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 544571
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: n1c([nH]nc1CC)SCc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: CCc1nc([nH]n1)SCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H16N6S/c1-2-11-16-14(20-17-11)21-9-13-15-12(18-19-13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,18,19)(H,16,17,20)
• InChIKey: NGPHKIZFESFILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.665373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6764808
• LogD (pH = 7.4): 3.4826922
• Log P: 3.6794152
• 摩尔折射率: 86.698 cm^3
• 极化性: 31.648212 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.66
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6