3-[3-cyclopropyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 360813
• Molecular Formular: C13H12F4N4O2S
• Molecular Mass: 364.3185928
• Monoisotopic Mass: 364.06170952
• SMILES: n1(c(nc(n1)C1CC1)CC(F)(F)F)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1n1nc(nc1CC(F)(F)F)C1CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H12F4N4O2S/c14-9-4-3-8(24(18,22)23)5-10(9)21-11(6-13(15,16)17)19-12(20-21)7-1-2-7/h3-5,7H,1-2,6H2,(H2,18,22,23)
• InChIKey: GHWAWUGTXIDVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopropyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[3-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• Synonyms: 3-[3-cyclopropyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.604721
• LogD (pH = 7.4): 2.602998
• Log P: 2.604768
• Molar Refractivity: 77.9918 cm^3
• Polarizability: 29.42509 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5