N-methyl-N-(3-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)acetamide

• ChemBase ID: 74265
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1c(n2c(n1)ccc(n2)c1cc(ccc1)N(C)C(=O)C)C
• Canonical SMILES: CC(=O)N(c1cccc(c1)c1ccc2n(n1)c(C)nn2)C
• InChI: InChI=1S/C15H15N5O/c1-10-16-17-15-8-7-14(18-20(10)15)12-5-4-6-13(9-12)19(3)11(2)21/h4-9H,1-3H3
• InChIKey: WPAQLESUVYGUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(3-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)acetamide
• IUPAC Traditional name: N-methyl-N-(3-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)acetamide
• Synonyms: N-methyl-N-[3-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

Database IDs

• CAS Number: 108825-65-6
• MDL Number: MFCD01567008
• PubChem SID: 162039184
• PubChem CID: 2737312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9502312
• LogD (pH = 7.4): 0.9504352
• Log P: 0.95043784
• Molar Refractivity: 91.1736 cm^3
• Polarizability: 30.944061 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%