5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28047
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C16H23N3OS/c1-6-19-14(17-18-15(19)21)11(2)20-13-9-7-12(8-10-13)16(3,4)5/h7-11H,6H2,1-5H3,(H,18,21)
• InChIKey: VOPKJQDDXYTLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazole-3-thiol
• 别名: 5-[1-(4-tert-Butylphenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04968912
• PubChem SID: 160991354
• PubChem CID: 19619421

理论计算性质

• Acid pKa: 7.681048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0032897
• LogD (pH = 7.4): 3.831638
• Log P: 4.006054
• 摩尔折射率: 89.92 cm^3
• 极化性: 34.170193 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 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