1-(3,4-dichlorophenyl)-5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 417136
• 分子式: C16H19Cl2N3OS
• 平均质量: 372.31256
• 单一同位素质量: 371.0625886
• SMILES: n1n(c(nc1C1CCOCC1)CCSC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CSCCc1nc(nn1c1ccc(c(c1)Cl)Cl)C1CCOCC1
• InChI: InChI=1S/C16H19Cl2N3OS/c1-23-9-6-15-19-16(11-4-7-22-8-5-11)20-21(15)12-2-3-13(17)14(18)10-12/h2-3,10-11H,4-9H2,1H3
• InChIKey: DXXSSXRZUQEMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorophenyl)-5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dichlorophenyl)-5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(3,4-dichlorophenyl)-5-[2-(methylthio)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4491663
• LogD (pH = 7.4): 4.4493256
• Log P: 4.4493275
• 摩尔折射率: 98.1004 cm^3
• 极化性: 37.89921 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.26
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5