1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazole

• ChemBase ID: 597917
• Molecular Formular: C11H11ClFN3O2S
• Molecular Mass: 303.7403432
• Monoisotopic Mass: 303.02445351
• SMILES: n1(c(ncn1)CCS(=O)(=O)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1ncnc1CCS(=O)(=O)C
• InChI: InChI=1S/C11H11ClFN3O2S/c1-19(17,18)5-4-11-14-7-15-16(11)8-2-3-10(13)9(12)6-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: UYZXGUJMTGYYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonylethyl)-1,2,4-triazole
• Synonyms: 1-(3-chloro-4-fluorophenyl)-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0318767
• LogD (pH = 7.4): 1.0319148
• Log P: 1.0319153
• Molar Refractivity: 71.646 cm^3
• Polarizability: 27.913351 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4