1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride

• ChemBase ID: 240747
• Molecular Formular: C8H10ClN5O3
• Molecular Mass: 259.6497
• Monoisotopic Mass: 259.04721689
• SMILES: N1(C(=O)NC(=O)C1=O)CCc1n(cnn1)C.Cl
• Canonical SMILES: O=C1NC(=O)C(=O)N1CCc1nncn1C.Cl
• InChI: InChI=1S/C8H9N5O3.ClH/c1-12-4-9-11-5(12)2-3-13-7(15)6(14)10-8(13)16;/h4H,2-3H2,1H3,(H,10,14,16);1H
• InChIKey: AJMSTPNMJYQZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride
• IUPAC Traditional name: 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride
• Synonyms: 1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride

Database IDs

• MDL Number: MFCD22392207
• PubChem SID: 164296657
• PubChem CID: 71756620

CALCULATED PROPERTIES

• Acid pKa: 7.3355484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8069891
• LogD (pH = 7.4): -2.1293411
• Log P: -1.8005947
• Molar Refractivity: 53.029 cm^3
• Polarizability: 19.24884 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.93

Product Information

• Purity: 95%