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

• ChemBase ID: 114362
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: n12c(nnc1ccc(n2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C12H9ClN4O/c1-18-9-4-2-8(3-5-9)12-15-14-11-7-6-10(13)16-17(11)12/h2-7H,1H3
• InChIKey: WRZRWPPFCQRGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08747140
• PubChem SID: 162099763
• PubChem CID: 17587892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3838077
• LogD (pH = 7.4): 2.3838413
• Log P: 2.3838418
• Molar Refractivity: 91.4207 cm^3
• Polarizability: 26.254986 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.924

Product Information

• Purity: 95+%