2-(4-fluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

• ChemBase ID: 41644
• Molecular Formular: C10H5FN4O2
• Molecular Mass: 232.1707032
• Monoisotopic Mass: 232.03965364
• SMILES: n1n(c(=O)[nH]c(=O)c1C#N)c1ccc(cc1)F
• Canonical SMILES: N#Cc1nn(c2ccc(cc2)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H5FN4O2/c11-6-1-3-7(4-2-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17)
• InChIKey: ISWRTNVTUXQOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• IUPAC Traditional name: 2-(4-fluorophenyl)-3,5-dioxo-4H-1,2,4-triazine-6-carbonitrile
• Synonyms: 2-(4-Fluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile; 6-Cyano-3,5-dioxo-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,2,4-triazine; 3,5-Dioxo-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile 97%

Database IDs

• MDL Number: MFCD00794272
• PubChem SID: 162046407
• PubChem CID: 2774699

CALCULATED PROPERTIES

• Acid pKa: 3.0216315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48943126
• LogD (pH = 7.4): -0.597498
• Log P: 1.3438741
• Molar Refractivity: 54.1765 cm^3
• Polarizability: 19.813955 Å^3
• Polar Surface Area: 85.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244 °C; 242-244°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%