3-methyl-4H-pyrido[2,1-c][1,2,4]triazin-4-one

• ChemBase ID: 254783
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n12c(=O)c(nnc1cccc2)C
• Canonical SMILES: Cc1nnc2n(c1=O)cccc2
• InChI: InChI=1S/C8H7N3O/c1-6-8(12)11-5-3-2-4-7(11)10-9-6/h2-5H,1H3
• InChIKey: YEXMPUAODGWUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4H-pyrido[2,1-c][1,2,4]triazin-4-one
• IUPAC Traditional name: 3-methylpyrido[2,1-c][1,2,4]triazin-4-one
• Synonyms: 3-methyl-4H-pyrido[2,1-c][1,2,4]triazin-4-one

Database IDs

• MDL Number: MFCD09863376
• PubChem SID: 164310693
• PubChem CID: 43810503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13128519
• LogD (pH = 7.4): 0.13128519
• Log P: 0.13128519
• Molar Refractivity: 45.4714 cm^3
• Polarizability: 16.20613 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.929

Product Information

• Purity: 95%