5-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-ol

• ChemBase ID: 242728
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(n(cnn1)C)c1cc(cnc1)O
• Canonical SMILES: Oc1cncc(c1)c1nncn1C
• InChI: InChI=1S/C8H8N4O/c1-12-5-10-11-8(12)6-2-7(13)4-9-3-6/h2-5,13H,1H3
• InChIKey: WUVLSKQTGPFHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-ol
• IUPAC Traditional name: 5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-ol
• Synonyms: 5-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-ol

Database IDs

• MDL Number: MFCD22578507
• PubChem SID: 164298638
• PubChem CID: 71757072

CALCULATED PROPERTIES

• Acid pKa: 8.639232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39291137
• LogD (pH = 7.4): -0.40256038
• Log P: -0.3784673
• Molar Refractivity: 59.0513 cm^3
• Polarizability: 18.016884 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%