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

• ChemBase ID: 379578
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: n1c([nH]nc1Cc1ccccc1)CS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H13N3O2S/c1-17(15,16)8-11-12-10(13-14-11)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13,14)
• InChIKey: GPEAVXVVABMHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9075446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0512869
• LogD (pH = 7.4): 0.9392146
• Log P: 1.0529665
• Molar Refractivity: 66.4314 cm^3
• Polarizability: 25.489428 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: -0.32
• LOG S: -0.76
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4