5-(1H-indol-3-yl)-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230233
• 分子式: C17H14N4S
• 平均质量: 306.38486
• 单一同位素质量: 306.09391747
• SMILES: c1(n(c(nn1)S)c1c(C)cccc1)c1c[nH]c2c1cccc2
• Canonical SMILES: Sc1nnc(n1c1ccccc1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N4S/c1-11-6-2-5-9-15(11)21-16(19-20-17(21)22)13-10-18-14-8-4-3-7-12(13)14/h2-10,18H,1H3,(H,20,22)
• InChIKey: ZNBTVMZJTGWTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-3-yl)-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(1H-Indol-3-yl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03478335
• PubChem SID: 164286143
• PubChem CID: 5685026

理论计算性质

• Acid pKa: 8.28092
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7007794
• LogD (pH = 7.4): 3.6494281
• Log P: 3.7015
• 摩尔折射率: 112.935 cm^3
• 极化性: 36.948235 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.05

产品相关信息

• 纯度: 95%