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

• ChemBase编号: 239651
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)Cc1occc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C16H17N3O4S/c1-20-12-7-10(8-13(21-2)14(12)22-3)15-17-18-16(24)19(15)9-11-5-4-6-23-11/h4-8H,9H2,1-3H3,(H,18,24)
• InChIKey: IUYCOGXIVXFWSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04141132
• PubChem SID: 164295561
• PubChem CID: 707010

理论计算性质

• Acid pKa: 7.4192915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2268755
• LogD (pH = 7.4): 1.9557382
• Log P: 2.2319336
• 摩尔折射率: 103.1035 cm^3
• 极化性: 35.406887 Å^3
• 极化表面积: 71.54 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): 2.178

产品相关信息

• 纯度: 95%