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

• ChemBase ID: 310048
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: n12c(=O)[nH]ncc1ccc2
• Canonical SMILES: O=c1[nH]ncc2n1ccc2
• InChI: InChI=1S/C6H5N3O/c10-6-8-7-4-5-2-1-3-9(5)6/h1-4H,(H,8,10)
• InChIKey: OQRPWJFDQXSBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159326-71-3
• MDL Number: MFCD14586361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4872641
• LogD (pH = 7.4): 0.48726404
• Log P: 0.48726413
• Molar Refractivity: 35.6824 cm^3
• Polarizability: 12.930322 Å^3
• Polar Surface Area: 46.39 Å^2