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

• ChemBase ID: 41670
• Molecular Formular: C10H5ClN4O2
• Molecular Mass: 248.6253
• Monoisotopic Mass: 248.0101031
• SMILES: c1(nn(c(=O)[nH]c1=O)c1ccc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1nn(c2ccc(cc2)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H5ClN4O2/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: YPLNUPQUGLQZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20932-04-1
• MDL Number: MFCD01316193
• PubChem SID: 162046433
• PubChem CID: 2764063

CALCULATED PROPERTIES

• Acid pKa: 3.0215058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02811643
• LogD (pH = 7.4): -0.1361557
• Log P: 1.8052168
• Molar Refractivity: 58.7649 cm^3
• Polarizability: 21.963923 Å^3
• Polar Surface Area: 85.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 224 °C; 220-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%