3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one

• ChemBase ID: 50821
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12n(nc[nH]c1=O)ccc2
• Canonical SMILES: O=c1[nH]cnn2c1ccc2
• InChI: InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10)
• InChIKey: VYEHSYWBLDTUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• IUPAC Traditional name: 3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• Synonyms: Pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one

Database IDs

• CAS Number: 159326-71-3
• MDL Number: MFCD12923122
• PubChem SID: 162055584
• PubChem CID: 10374508

CALCULATED PROPERTIES

• Acid pKa: 9.70286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45199218
• LogD (pH = 7.4): -0.45385355
• Log P: -0.4519419
• Molar Refractivity: 36.7159 cm^3
• Polarizability: 12.749753 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%