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

• ChemBase编号: 239822
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)C
• InChI: InChI=1S/C17H16ClN5OS/c1-11-2-4-12(5-3-11)16-21-22-17(25-10-15(24)20-19)23(16)14-8-6-13(18)7-9-14/h2-9H,10,19H2,1H3,(H,20,24)
• InChIKey: FNPRUIRAHOUPQG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07364305
• PubChem SID: 164295732
• PubChem CID: 16637111

理论计算性质

• Acid pKa: 11.937161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0263376
• LogD (pH = 7.4): 3.0287569
• Log P: 3.0288
• 摩尔折射率: 123.9409 cm^3
• 极化性: 39.80727 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.091

产品相关信息

• 纯度: 95%