3-[3-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

• ChemBase ID: 114408
• Molecular Formular: C16H12N6
• Molecular Mass: 288.30668
• Monoisotopic Mass: 288.11234441
• SMILES: n12c(nnc2ccc(n1)c1cc(N)ccc1)c1ccncc1
• Canonical SMILES: Nc1cccc(c1)c1ccc2n(n1)c(nn2)c1ccncc1
• InChI: InChI=1S/C16H12N6/c17-13-3-1-2-12(10-13)14-4-5-15-19-20-16(22(15)21-14)11-6-8-18-9-7-11/h1-10H,17H2
• InChIKey: XUAVJJSZBDDXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
• IUPAC Traditional name: 3-[3-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
• Synonyms: [3-(3-pyridin-4-yl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]amine

Database IDs

• MDL Number: MFCD16652760
• PubChem SID: 162099418
• PubChem CID: 45496259

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6938941
• LogD (pH = 7.4): 1.7036434
• Log P: 1.7037685
• Molar Refractivity: 106.3991 cm^3
• Polarizability: 33.003944 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.039

Product Information

• Purity: 95+%