3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 597055
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: S1(=O)(=O)C=CC(C1)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2S/c18-20(19)7-6-12(10-20)9-14-15-13(16-17-14)8-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,15,16,17)
• InChIKey: CXMDYTJBSKXVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-benzyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.329748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4373525
• LogD (pH = 7.4): 1.3912175
• Log P: 1.4380552
• Molar Refractivity: 78.7293 cm^3
• Polarizability: 30.030905 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -1.36