5-(methanesulfonylmethyl)-3-phenyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 374674
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(nc(nn1c1ccc(cc1)C(C)C)c1ccccc1)CS(=O)(=O)C
• Canonical SMILES: CC(c1ccc(cc1)n1nc(nc1CS(=O)(=O)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-14(2)15-9-11-17(12-10-15)22-18(13-25(3,23)24)20-19(21-22)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
• InChIKey: FOSKCWACTCIAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.850384
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0053267
• LogD (pH = 7.4): 4.0053287
• Log P: 4.0053287
• Molar Refractivity: 111.3613 cm^3
• Polarizability: 40.101593 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: 3.35
• LOG S: -4.65
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5