4-(3-aminophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

• ChemBase ID: 56023
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: n1(c(=O)n(n(c1=O)C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1c(=O)n(n(c1=O)C)C
• InChI: InChI=1S/C10H12N4O2/c1-12-9(15)14(10(16)13(12)2)8-5-3-4-7(11)6-8/h3-6H,11H2,1-2H3
• InChIKey: LABROZRLPSCPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
• IUPAC Traditional name: 4-(3-aminophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
• Synonyms: 4-(3-Aminophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

Database IDs

• CAS Number: 1160263-99-9
• MDL Number: MFCD12197694
• PubChem SID: 162060786
• PubChem CID: 37979353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22788803
• LogD (pH = 7.4): 0.23207492
• Log P: 0.23212856
• Molar Refractivity: 58.9533 cm^3
• Polarizability: 21.693935 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false