phenyl[4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 494902
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1(n(cnn1)c1cnccc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nncn1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C14H12N4O/c19-13(11-5-2-1-3-6-11)14-17-16-10-18(14)12-7-4-8-15-9-12/h1-10,13,19H
• InChIKey: ZLBYZAOPPORGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: phenyl[4-(pyridin-3-yl)-1,2,4-triazol-3-yl]methanol
• Synonyms: phenyl(4-pyridin-3-yl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6316395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66108847
• LogD (pH = 7.4): 0.798372
• Log P: 0.8005323
• Molar Refractivity: 82.5665 cm^3
• Polarizability: 27.683708 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.11
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3