1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

• ChemBase ID: 63742
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: [nH]1c(=O)[nH]c(=O)c2cccn12
• Canonical SMILES: O=c1[nH]c(=O)c2n([nH]1)ccc2
• InChI: InChI=1S/C6H5N3O2/c10-5-4-2-1-3-9(4)8-6(11)7-5/h1-3H,(H2,7,8,10,11)
• InChIKey: AQTRWCPNROUMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 918538-04-2
• MDL Number: MFCD11053713
• PubChem SID: 162029481
• PubChem CID: 15604988

CALCULATED PROPERTIES

• Acid pKa: 9.702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.0994772
• LogD (pH = 7.4): -0.101586774
• Log P: -0.09945024
• Molar Refractivity: 37.826 cm^3
• Polarizability: 13.314717 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%