6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114361
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: n12c(nnc1ccc(n2)Cl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C12H9ClN4O/c1-18-9-4-2-3-8(7-9)12-15-14-11-6-5-10(13)16-17(11)12/h2-7H,1H3
• InChIKey: KBPDGUHMZTUSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-(3-methoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD11540514
• PubChem SID: 162099335
• PubChem CID: 43144389

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3838143
• LogD (pH = 7.4): 2.3838415
• Log P: 2.3838418
• Molar Refractivity: 91.4207 cm^3
• Polarizability: 26.258345 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.961

Product Information

• Purity: 95+%