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

• ChemBase编号: 239662
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)Cc1occc1
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H15N3O2S/c1-11-4-6-12(7-5-11)20-10-14-16-17-15(21)18(14)9-13-3-2-8-19-13/h2-8H,9-10H2,1H3,(H,17,21)
• InChIKey: HFDJTBJEOHNEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(furan-2-ylmethyl)-5-(4-methylphenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(furan-2-ylmethyl)-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD07364199
• PubChem SID: 164295572
• PubChem CID: 16637031

理论计算性质

• Acid pKa: 7.3429666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8275912
• LogD (pH = 7.4): 2.5212588
• Log P: 2.833567
• 摩尔折射率: 84.0563 cm^3
• 极化性: 31.435375 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.774

产品相关信息

• 纯度: 95%