3-(4-methanesulfonylphenyl)-5-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 707989
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: n1c(n[nH]c1CC(C)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-9(2)8-12-14-13(16-15-12)10-4-6-11(7-5-10)19(3,17)18/h4-7,9H,8H2,1-3H3,(H,14,15,16)
• InChIKey: LHRQZDOQEZSEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-5-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-5-(2-methylpropyl)-1H-1,2,4-triazole
• Synonyms: 5-isobutyl-3-[4-(methylsulfonyl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.041285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4345405
• LogD (pH = 7.4): 2.4337165
• Log P: 2.434681
• Molar Refractivity: 86.5514 cm^3
• Polarizability: 29.796589 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.83
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4