5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 74173
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1c(S)n(c2ccccc2)c(n1)COc1ccc(c2c1CCC2)C
• Canonical SMILES: Cc1ccc(c2c1CCC2)OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C19H19N3OS/c1-13-10-11-17(16-9-5-8-15(13)16)23-12-18-20-21-19(24)22(18)14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,21,24)
• InChIKey: IYCMJRAWWUBNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-1,2,4-triazole-3-thiol
• 别名: 5-[(7-Methylindan-4-yloxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01570807
• PubChem SID: 162039092
• PubChem CID: 2736863

理论计算性质

• Acid pKa: 7.8180466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.015465
• LogD (pH = 7.4): 3.8816538
• Log P: 4.0175
• 摩尔折射率: 110.0309 cm^3
• 极化性: 38.126404 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 176-178°C

安全信息

• 保存注意事项: Irritant