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

• ChemBase编号: 239635
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)Cc1occc1
• Canonical SMILES: Cc1ccc(cc1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H13N3OS/c1-10-4-6-11(7-5-10)13-15-16-14(19)17(13)9-12-3-2-8-18-12/h2-8H,9H2,1H3,(H,16,19)
• InChIKey: XYTCNMWNRCOYES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07364182
• PubChem SID: 164295545
• PubChem CID: 16637026

理论计算性质

• Acid pKa: 7.717922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.215781
• LogD (pH = 7.4): 3.055593
• Log P: 3.2183688
• 摩尔折射率: 88.7551 cm^3
• 极化性: 29.580162 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.185

产品相关信息

• 纯度: 95%