3-[hydroxy(phenyl)methyl]-4-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 846460
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(n(c(=O)[nH]n1)c1cnccc1)C(c1ccccc1)O
• Canonical SMILES: O=c1[nH]nc(n1c1cccnc1)C(c1ccccc1)O
• InChI: InChI=1S/C14H12N4O2/c19-12(10-5-2-1-3-6-10)13-16-17-14(20)18(13)11-7-4-8-15-9-11/h1-9,12,19H,(H,17,20)
• InChIKey: LSQMTUNEYHIBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[hydroxy(phenyl)methyl]-4-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[hydroxy(phenyl)methyl]-4-(pyridin-3-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-[hydroxy(phenyl)methyl]-4-pyridin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.601743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.220529
• LogD (pH = 7.4): 1.1988319
• Log P: 1.2232851
• Molar Refractivity: 71.7431 cm^3
• Polarizability: 27.50517 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -2.76
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3