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

• ChemBase编号: 28048
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-6-11-20-15(18-19-16(20)22)12(2)21-14-9-7-13(8-10-14)17(3,4)5/h6-10,12H,1,11H2,2-5H3,(H,19,22)
• InChIKey: PFHSGOQCWMQWHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968913
• PubChem SID: 160991355
• PubChem CID: 17126460

理论计算性质

• Acid pKa: 7.7071447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3778925
• LogD (pH = 7.4): 4.2143846
• Log P: 4.380496
• 摩尔折射率: 94.3341 cm^3
• 极化性: 35.85349 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 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