5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230087
• 分子式: C18H17Cl2N3S
• 平均质量: 378.31868
• 单一同位素质量: 377.05202392
• SMILES: n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)c1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1n1c(S)nnc1c1ccc(cc1Cl)Cl)CC
• InChI: InChI=1S/C18H17Cl2N3S/c1-3-11-6-5-7-12(4-2)16(11)23-17(21-22-18(23)24)14-9-8-13(19)10-15(14)20/h5-10H,3-4H2,1-2H3,(H,22,24)
• InChIKey: BZEMNVXGPFTKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(2,4-Dichloro-phenyl)-4-(2,6-diethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03150690
• PubChem SID: 164285997
• PubChem CID: 2342038

理论计算性质

• Acid pKa: 7.550863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.89214
• LogD (pH = 7.4): 5.672313
• Log P: 5.8959
• 摩尔折射率: 125.7013 cm^3
• 极化性: 40.829063 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.961

产品相关信息

• 纯度: 95%