2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase编号: 239824
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H25N5OS/c1-14-5-11-17(12-6-14)26-19(24-25-20(26)28-13-18(27)23-22)15-7-9-16(10-8-15)21(2,3)4/h5-12H,13,22H2,1-4H3,(H,23,27)
• InChIKey: XRFUATPPSWMCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC传统名: 2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• 别名: 2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

登记号

• MDL号: MFCD07364307
• PubChem SID: 164295734
• PubChem CID: 16637113

理论计算性质

• Acid pKa: 12.421437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1355386
• LogD (pH = 7.4): 4.1379647
• Log P: 4.138
• 摩尔折射率: 137.802 cm^3
• 极化性: 45.259533 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.201

产品相关信息

• 纯度: 95%