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

• ChemBase ID: 114407
• Molecular Formular: C16H12N6
• Molecular Mass: 288.30668
• Monoisotopic Mass: 288.11234441
• SMILES: n12c(nnc2ccc(n1)c1ccc(N)cc1)c1ncccc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc2n(n1)c(nn2)c1ccccn1
• InChI: InChI=1S/C16H12N6/c17-12-6-4-11(5-7-12)13-8-9-15-19-20-16(22(15)21-13)14-3-1-2-10-18-14/h1-10H,17H2
• InChIKey: XGPJNMRTSFNBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652759
• PubChem SID: 162100660
• PubChem CID: 45496258

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0866907
• LogD (pH = 7.4): 2.089582
• Log P: 2.089619
• Molar Refractivity: 106.0271 cm^3
• Polarizability: 33.009396 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.35406

Product Information

• Purity: 95+%