3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}benzoic acid

• ChemBase ID: 124837
• Molecular Formular: C12H8N4O3
• Molecular Mass: 256.21692
• Monoisotopic Mass: 256.05964014
• SMILES: n12nc(ccc1nnc2)Oc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccc2n(n1)cnn2
• InChI: InChI=1S/C12H8N4O3/c17-12(18)8-2-1-3-9(6-8)19-11-5-4-10-14-13-7-16(10)15-11/h1-7H,(H,17,18)
• InChIKey: WMTVTEJOYROEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}benzoic acid
• IUPAC Traditional name: 3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}benzoic acid
• Synonyms: 3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)benzoic acid

Database IDs

• PubChem SID: 162219190
• PubChem CID: 52897336

CALCULATED PROPERTIES

• Acid pKa: 3.8196895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24048391
• LogD (pH = 7.4): -1.8094065
• Log P: 1.4448485
• Molar Refractivity: 77.8003 cm^3
• Polarizability: 24.253942 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true