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

• ChemBase ID: 41871
• Molecular Formular: C10H4F2N4O2
• Molecular Mass: 250.1611664
• Monoisotopic Mass: 250.03023183
• SMILES: n1(nc(c(=O)[nH]c1=O)C#N)c1c(F)cccc1F
• Canonical SMILES: N#Cc1nn(c(=O)[nH]c1=O)c1c(F)cccc1F
• InChI: InChI=1S/C10H4F2N4O2/c11-5-2-1-3-6(12)8(5)16-10(18)14-9(17)7(4-13)15-16/h1-3H,(H,14,17,18)
• InChIKey: GLGVHJRUYMEAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• IUPAC Traditional name: 2-(2,6-difluorophenyl)-3,5-dioxo-4H-1,2,4-triazine-6-carbonitrile
• Synonyms: 2-(2,6-Difluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

Database IDs

• MDL Number: MFCD00794280
• PubChem SID: 162046634
• PubChem CID: 2774206

CALCULATED PROPERTIES

• Acid pKa: 2.7499146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3942179
• LogD (pH = 7.4): -0.45552665
• Log P: 1.486576
• Molar Refractivity: 54.3929 cm^3
• Polarizability: 19.673746 Å^3
• Polar Surface Area: 85.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 238 °C; 235-238°C

Safety Information

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

Product Information

• Purity: >95%