4-(2-fluorophenyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231067
• 分子式: C16H14FN3O2S
• 平均质量: 331.3646632
• 单一同位素质量: 331.07907592
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1c1ccccc1F)S
• InChI: InChI=1S/C16H14FN3O2S/c1-21-11-6-8-12(9-7-11)22-10-15-18-19-16(23)20(15)14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: DNUABAULUGLAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2-fluorophenyl)-5-(4-methoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(2-Fluoro-phenyl)-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03956547
• PubChem SID: 164286977
• PubChem CID: 2389274

理论计算性质

• Acid pKa: 7.2626657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6031635
• LogD (pH = 7.4): 2.2517097
• Log P: 2.6104
• 摩尔折射率: 98.7881 cm^3
• 极化性: 33.902637 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.552

产品相关信息

• 纯度: 95%