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

• ChemBase ID: 41641
• Molecular Formular: C11H8N4O3
• Molecular Mass: 244.20622
• Monoisotopic Mass: 244.05964014
• SMILES: n1(nc(c(=O)[nH]c1=O)C#N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H8N4O3/c1-18-8-4-2-3-7(5-8)15-11(17)13-10(16)9(6-12)14-15/h2-5H,1H3,(H,13,16,17)
• InChIKey: SIYWHTQVJXYSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00794268
• PubChem SID: 162046404
• PubChem CID: 2764047

CALCULATED PROPERTIES

• Acid pKa: 3.2707198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7209529
• LogD (pH = 7.4): -0.8966572
• Log P: 1.0435009
• Molar Refractivity: 60.4233 cm^3
• Polarizability: 22.569668 Å^3
• Polar Surface Area: 94.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%