[1,2,4]triazolo[4,3-b]pyridazin-6-ol

• ChemBase ID: 121997
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: n12c(nnc2)ccc(n1)O
• Canonical SMILES: Oc1ccc2n(n1)cnn2
• InChI: InChI=1S/C5H4N4O/c10-5-2-1-4-7-6-3-9(4)8-5/h1-3H,(H,8,10)
• InChIKey: LDGXFPTUGULLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-b]pyridazin-6-ol
• IUPAC Traditional name: [1,2,4]triazolo[4,3-b]pyridazin-6-ol
• Synonyms: [1,2,4]triazolo[4,3-b]pyridazin-6-ol

Database IDs

• PubChem SID: 162216350
• PubChem CID: 585781

CALCULATED PROPERTIES

• Acid pKa: 7.9343824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.018208966
• LogD (pH = 7.4): -0.12617758
• Log P: -0.01658683
• Molar Refractivity: 46.2842 cm^3
• Polarizability: 12.213338 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true