5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231016
• 分子式: C18H17Cl2N3S
• 平均质量: 378.31868
• 单一同位素质量: 377.05202392
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1Cl)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H17Cl2N3S/c1-18(2,3)12-9-7-11(8-10-12)16-21-22-17(24)23(16)14-6-4-5-13(19)15(14)20/h4-10H,1-3H3,(H,22,24)
• InChIKey: FDKFYCACYSNOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(4-tert-Butyl-phenyl)-4-(2,3-dichloro-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03955539
• PubChem SID: 164286926
• PubChem CID: 2428445

理论计算性质

• Acid pKa: 7.546491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7922873
• LogD (pH = 7.4): 5.570783
• Log P: 5.7961
• 摩尔折射率: 125.0828 cm^3
• 极化性: 40.92743 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.863

产品相关信息

• 纯度: 95%