5-methyl-1H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one

• ChemBase ID: 63963
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(=O)c2n(ccc2C)[nH]cn1
• Canonical SMILES: Cc1ccn2c1c(=O)nc[nH]2
• InChI: InChI=1S/C7H7N3O/c1-5-2-3-10-6(5)7(11)8-4-9-10/h2-4H,1H3,(H,8,9,11)
• InChIKey: AEDCOWYMDRVJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• IUPAC Traditional name: 5-methyl-1H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• Synonyms: 5-Methylpyrrolo[2,1-f][1,2,4]triazin-4(1H)-one; 4-Hydroxy-5-methylpyrrolo[1,2-f][1,2,4] triazine

Database IDs

• CAS Number: 529508-54-1
• MDL Number: MFCD12923948
• PubChem SID: 162029702
• PubChem CID: 22260323

CALCULATED PROPERTIES

• Acid pKa: 9.682167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38134533
• LogD (pH = 7.4): 0.3793056
• Log P: 0.38137618
• Molar Refractivity: 52.172 cm^3
• Polarizability: 14.695272 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%