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

• ChemBase ID: 137281
• Molecular Formular: C3H5N3O2
• Molecular Mass: 115.0907
• Monoisotopic Mass: 115.03817642
• SMILES: Cn1c(=O)[nH][nH]c1=O
• Canonical SMILES: O=c1[nH][nH]c(=O)n1C
• InChI: InChI=1S/C3H5N3O2/c1-6-2(7)4-5-3(6)8/h1H3,(H,4,7)(H,5,8)
• InChIKey: XJOOWWMZMXBLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,4-triazolidine-3,5-dione
• IUPAC Traditional name: 4-methyl-1,2,4-triazolidine-3,5-dione
• Synonyms: 4-Methyl-1,2,4-triazolidine-3,5-dione; 4-Methylurazole; 4-甲基-1,2,4-三唑烷-3,5-二酮; 4-甲基尿唑

Database IDs

• CAS Number: 16312-79-1
• MDL Number: MFCD00005227
• PubChem SID: 24856692; 162231545
• PubChem CID: 177735

CALCULATED PROPERTIES

• Acid pKa: 4.7787766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6368623
• LogD (pH = 7.4): -1.9792229
• Log P: -1.0442561
• Molar Refractivity: 24.6819 cm^3
• Polarizability: 9.301557 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-237 °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: 98%
• Empirical Formula (Hill Notation): C3H5N3O2