1,2,4-triazolidine-3,5-dione

• ChemBase ID: 111532
• Molecular Formular: C2H3N3O2
• Molecular Mass: 101.06412
• Monoisotopic Mass: 101.02252635
• SMILES: O=c1[nH][nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH][nH]c(=O)[nH]1
• InChI: InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
• InChIKey: UDATXMIGEVPXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triazolidine-3,5-dione
• IUPAC Traditional name: 1,2,4-triazolidine-3,5-dione
• Synonyms: URAZOLE; Urazole; 尿唑

Database IDs

• CAS Number: 3232-84-6
• EC Number: 221-776-9
• MDL Number: MFCD00005225
• PubChem SID: 24900633; 162097289
• PubChem CID: 72916

CALCULATED PROPERTIES

• Acid pKa: 4.791573
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8546451
• LogD (pH = 7.4): -2.202876
• Log P: -1.2679322
• Molar Refractivity: 19.7852 cm^3
• Polarizability: 7.524008 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-245 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C2H3N3O2

DETAILS

MP Biomedicals - 05219722

MP Biomedicals Rare Chemical collection

Sigma Aldrich - U2601

Packaging
5 g in glass bottle