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

• ChemBase ID: 398578
• Molecular Formular: C17H17FN4O3S
• Molecular Mass: 376.4052832
• Monoisotopic Mass: 376.10053964
• SMILES: n1(c(nc(n1)CCOC)c1ccc(S(=O)(=O)N)cc1)c1c(F)cccc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(cc1)S(=O)(=O)N)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O3S/c1-25-11-10-16-20-17(12-6-8-13(9-7-12)26(19,23)24)22(21-16)15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H2,19,23,24)
• InChIKey: ANWQDVWIJIURLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.014293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6666038
• LogD (pH = 7.4): 2.6656706
• Log P: 2.6666343
• Molar Refractivity: 106.8469 cm^3
• Polarizability: 37.898 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.2
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6