3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 88713
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n12c(nnc1Cl)ccc(n2)C
• Canonical SMILES: Cc1ccc2n(n1)c(Cl)nn2
• InChI: InChI=1S/C6H5ClN4/c1-4-2-3-5-8-9-6(7)11(5)10-4/h2-3H,1H3
• InChIKey: NLSOOCAKGQUMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 3-Chloro-6-methyl[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 38956-68-2
• MDL Number: MFCD00193097
• PubChem SID: 162075632
• PubChem CID: 657805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7379022
• LogD (pH = 7.4): 0.73790544
• Log P: 0.73790544
• Molar Refractivity: 53.6072 cm^3
• Polarizability: 15.345338 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant