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

• ChemBase ID: 851747
• Molecular Formular: C13H15F3N4O3S
• Molecular Mass: 364.3434096
• Monoisotopic Mass: 364.08169602
• SMILES: c1(n(nc(n1)CCOC)c1ccc(S(=O)(=O)N)cc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)CC(F)(F)F)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H15F3N4O3S/c1-23-7-6-11-18-12(8-13(14,15)16)20(19-11)9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-8H2,1H3,(H2,17,21,22)
• InChIKey: BMEICLJNGCJWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
• Synonyms: 4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6744585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7037816
• LogD (pH = 7.4): 1.7035996
• Log P: 1.7038108
• Molar Refractivity: 81.529 cm^3
• Polarizability: 31.028015 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.92
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 7