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

• ChemBase ID: 114405
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n12nc(ccc1nnc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc2n(n1)cnn2
• InChI: InChI=1S/C11H9N5/c12-9-3-1-8(2-4-9)10-5-6-11-14-13-7-16(11)15-10/h1-7H,12H2
• InChIKey: ZHCNCLMBCNJQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652757
• PubChem SID: 162099182
• PubChem CID: 45496256

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89377826
• LogD (pH = 7.4): 0.89663416
• Log P: 0.8966707
• Molar Refractivity: 73.4544 cm^3
• Polarizability: 23.604097 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.24

Product Information

• Purity: 95+%