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

• ChemBase ID: 41643
• Molecular Formular: C10H5ClN4O2
• Molecular Mass: 248.6253
• Monoisotopic Mass: 248.0101031
• SMILES: n1(nc(c(=O)[nH]c1=O)C#N)c1cc(Cl)ccc1
• Canonical SMILES: N#Cc1nn(c2cccc(c2)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H5ClN4O2/c11-6-2-1-3-7(4-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17)
• InChIKey: LFHUMQNNLWKIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00794270
• PubChem SID: 162046406
• PubChem CID: 2764048

CALCULATED PROPERTIES

• Acid pKa: 3.021051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.028217541
• LogD (pH = 7.4): -0.13615733
• Log P: 1.8052168
• Molar Refractivity: 58.7649 cm^3
• Polarizability: 21.965454 Å^3
• Polar Surface Area: 85.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%