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

• ChemBase ID: 88714
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n12c(nnc1)ccc(n2)C
• Canonical SMILES: Cc1ccc2n(n1)cnn2
• InChI: InChI=1S/C6H6N4/c1-5-2-3-6-8-7-4-10(6)9-5/h2-4H,1H3
• InChIKey: YGHABLOINYBGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18591-78-1
• MDL Number: MFCD00493766
• PubChem SID: 162075633
• PubChem CID: 584075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17616099
• LogD (pH = 7.4): -0.17610952
• Log P: -0.17610887
• Molar Refractivity: 48.5813 cm^3
• Polarizability: 13.298855 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant