5-[4-(cyclopentyloxy)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28070
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1(c(nnc1S)c1ccc(OC2CCCC2)cc1)C
• Canonical SMILES: Sc1nnc(n1C)c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C14H17N3OS/c1-17-13(15-16-14(17)19)10-6-8-12(9-7-10)18-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,16,19)
• InChIKey: WQSJRYKORJSYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopentyloxy)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[4-(cyclopentyloxy)phenyl]-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-[4-(Cyclopentyloxy)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04968918
• PubChem SID: 160991377
• PubChem CID: 25219036

理论计算性质

• Acid pKa: 7.6659355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1143377
• LogD (pH = 7.4): 2.9378848
• Log P: 3.1172583
• 摩尔折射率: 89.5868 cm^3
• 极化性: 30.510937 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false