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

• ChemBase ID: 124836
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: n12nc(ccc1nnc2)Oc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Oc1ccc2n(n1)cnn2
• InChI: InChI=1S/C11H9N5O/c12-8-2-1-3-9(6-8)17-11-5-4-10-14-13-7-16(10)15-11/h1-7H,12H2
• InChIKey: RISGMEWMPZNHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219189
• PubChem CID: 52897334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95464927
• LogD (pH = 7.4): 0.9582931
• Log P: 0.9583397
• Molar Refractivity: 75.2445 cm^3
• Polarizability: 23.00352 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true