2-{[5-(4-cyanophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 856372
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C#N)cc1)c1c(C)cccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nnc(n1c1ccccc1C)SCC(=O)O
• InChI: InChI=1S/C18H14N4O2S/c1-12-4-2-3-5-15(12)22-17(14-8-6-13(10-19)7-9-14)20-21-18(22)25-11-16(23)24/h2-9H,11H2,1H3,(H,23,24)
• InChIKey: TVCWKJCGAWZUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-cyanophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(4-cyanophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(4-cyanophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.988466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1277382
• LogD (pH = 7.4): 0.48310456
• Log P: 3.649363
• 摩尔折射率: 118.5514 cm^3
• 极化性: 37.66154 Å^3
• 极化表面积: 91.8 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.94
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 5