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

• ChemBase编号: 233524
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H15N3O3S/c1-19-11-4-6-12(7-5-11)21-10-14-16-17-15(22)18(14)9-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H,17,22)
• InChIKey: JWEQEZQZUGSODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(furan-2-ylmethyl)-5-(4-methoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(2-furylmethyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD05261230
• PubChem SID: 164289434
• PubChem CID: 2427285

理论计算性质

• Acid pKa: 7.1994896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1541905
• LogD (pH = 7.4): 1.7748057
• Log P: 2.1624742
• 摩尔折射率: 85.4783 cm^3
• 极化性: 32.209602 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.464

产品相关信息

• 纯度: 95%