3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

• ChemBase ID: 41642
• Molecular Formular: C11H5F3N4O2
• Molecular Mass: 282.1782096
• Monoisotopic Mass: 282.03646008
• SMILES: n1(nc(c(=O)[nH]c1=O)C#N)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1nn(c2cccc(c2)C(F)(F)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H5F3N4O2/c12-11(13,14)6-2-1-3-7(4-6)18-10(20)16-9(19)8(5-15)17-18/h1-4H,(H,16,19,20)
• InChIKey: PHCMSKKECUPGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• IUPAC Traditional name: 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazine-6-carbonitrile
• Synonyms: 3,5-Dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile; 6-Cyano-2,3,4,5-tetrahydro-2-3-(trifluoromethyl)phenyl]-1,2,4-triazin-3,5-dione; 3,5-Dioxo-2,3,4,5-tetrahydro-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile 97%

Database IDs

• MDL Number: MFCD00274940
• PubChem SID: 162046405
• PubChem CID: 2774299

CALCULATED PROPERTIES

• Acid pKa: 2.5213046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17388175
• LogD (pH = 7.4): 0.13657363
• Log P: 2.0790205
• Molar Refractivity: 59.9338 cm^3
• Polarizability: 21.430635 Å^3
• Polar Surface Area: 85.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

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

Product Information

• Purity: >95%