4-(pyridin-3-yl)-1,2,4-triazolidine-3,5-dione

• ChemBase ID: 177209
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1(=O)[nH][nH]c(=O)n1c1cccnc1
• Canonical SMILES: O=c1[nH][nH]c(=O)n1c1cccnc1
• InChI: InChI=1S/C7H6N4O2/c12-6-9-10-7(13)11(6)5-2-1-3-8-4-5/h1-4H,(H,9,12)(H,10,13)
• InChIKey: URGWWQDHHDSCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1,2,4-triazolidine-3,5-dione
• IUPAC Traditional name: 4-(pyridin-3-yl)-1,2,4-triazolidine-3,5-dione
• Synonyms: 4-(3-Pyridinyl)-1,2,4-triazolidine-3,5-dione; 4-(3-Pyridyl)-1,2,4-triazolodone-3,5-dione

Database IDs

• CAS Number: 1076199-39-7
• PubChem SID: 164233119
• PubChem CID: 29986761

CALCULATED PROPERTIES

• Acid pKa: 12.878642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61379933
• LogD (pH = 7.4): -0.6040968
• Log P: -0.60397005
• Molar Refractivity: 42.3026 cm^3
• Polarizability: 16.041908 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 291-293°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P996900

Urazole derivative.