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

• ChemBase编号: 240065
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)Cc1occc1
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H15N3O3S/c1-19-12-6-5-10(8-13(12)20-2)14-16-17-15(22)18(14)9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H,17,22)
• InChIKey: XLXYCFXJDNJWLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01408823
• PubChem SID: 164295975
• PubChem CID: 854610

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 7.4689302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3850784
• LogD (pH = 7.4): 2.1353433
• Log P: 2.3896048
• 摩尔折射率: 96.6403 cm^3
• 极化性: 32.86801 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5

分子性质

理化性质

• 疏水性(logP): 2.466

产品相关信息

• 纯度: 95%