2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetonitrile

• ChemBase ID: 308115
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: c1(=O)c2n(cnn1CC#N)ccc2
• Canonical SMILES: N#CCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C8H6N4O/c9-3-5-12-8(13)7-2-1-4-11(7)6-10-12/h1-2,4,6H,5H2
• InChIKey: FFNKQCKNXKAXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetonitrile
• Synonyms: (1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetonitrile

Database IDs

• CAS Number: 959240-68-7
• MDL Number: MFCD09864546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5346033
• LogD (pH = 7.4): -0.53447783
• Log P: -0.5344762
• Molar Refractivity: 45.2658 cm^3
• Polarizability: 16.304344 Å^3
• Polar Surface Area: 61.39 Å^2