4-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-1-ium-1-olate

• ChemBase ID: 83534
• Molecular Formular: C12H9N5O
• Molecular Mass: 239.23276
• Monoisotopic Mass: 239.08070993
• SMILES: n1c(c2cc[n+](cc2)[O-])[nH]nc1c1ccncc1
• Canonical SMILES: [O-][n+]1ccc(cc1)c1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C12H9N5O/c18-17-7-3-10(4-8-17)12-14-11(15-16-12)9-1-5-13-6-2-9/h1-8H,(H,14,15,16)
• InChIKey: XFBYAXNMWATQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]pyridin-1-ium-1-olate
• Synonyms: 4-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00662945
• PubChem SID: 162070651
• PubChem CID: 2780465

CALCULATED PROPERTIES

• Acid pKa: 11.040427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24861518
• LogD (pH = 7.4): 0.24968697
• Log P: 0.24979846
• Molar Refractivity: 88.8079 cm^3
• Polarizability: 25.464464 Å^3
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true