6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-ol

• ChemBase ID: 74205
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n1cn2nc(cc(c2n1)O)C
• Canonical SMILES: Cc1cc(O)c2n(n1)cnn2
• InChI: InChI=1S/C6H6N4O/c1-4-2-5(11)6-8-7-3-10(6)9-4/h2-3,11H,1H3
• InChIKey: PQKCWHQSKRXSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-ol
• IUPAC Traditional name: 6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-ol
• Synonyms: 6-Methyl-1,2,4-triazolo-[4,3-b]pyridazin-8-ol

Database IDs

• MDL Number: MFCD00126702
• PubChem SID: 162039124
• PubChem CID: 87709

CALCULATED PROPERTIES

• Acid pKa: 8.987032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47982165
• LogD (pH = 7.4): -0.4904878
• Log P: -0.4796742
• Molar Refractivity: 50.5622 cm^3
• Polarizability: 13.958968 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304-306°C

Safety Information

• Storage Warning: Irritant