1-(4-fluorophenyl)-5-(methanesulfonylmethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 854324
• Molecular Formular: C11H12FN3O2S
• Molecular Mass: 269.2952832
• Monoisotopic Mass: 269.06342586
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CS(=O)(=O)C
• Canonical SMILES: Cc1nc(n(n1)c1ccc(cc1)F)CS(=O)(=O)C
• InChI: InChI=1S/C11H12FN3O2S/c1-8-13-11(7-18(2,16)17)15(14-8)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3
• InChIKey: HWUFRJMPYKBHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.898827
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0809689
• LogD (pH = 7.4): 1.0809824
• Log P: 1.0809827
• Molar Refractivity: 66.6002 cm^3
• Polarizability: 25.86978 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -1.38
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3