4-(3-chloro-4-fluorophenyl)-1-[2-(propane-2-sulfonyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 706449
• Molecular Formular: C13H15ClFN3O2S
• Molecular Mass: 331.7935032
• Monoisotopic Mass: 331.05575364
• SMILES: S(=O)(=O)(CCn1nnc(c1)c1cc(c(cc1)F)Cl)C(C)C
• Canonical SMILES: Fc1ccc(cc1Cl)c1nnn(c1)CCS(=O)(=O)C(C)C
• InChI: InChI=1S/C13H15ClFN3O2S/c1-9(2)21(19,20)6-5-18-8-13(16-17-18)10-3-4-12(15)11(14)7-10/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: JMYIVLFHPJFJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenyl)-1-[2-(propane-2-sulfonyl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenyl)-1-[2-(propane-2-sulfonyl)ethyl]-1,2,3-triazole
• Synonyms: 4-(3-chloro-4-fluorophenyl)-1-[2-(isopropylsulfonyl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5575054
• LogD (pH = 7.4): 2.5575063
• Log P: 2.5575063
• Molar Refractivity: 90.1726 cm^3
• Polarizability: 32.213097 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.32
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5