6-(piperazin-1-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 229957
• Molecular Formular: C7H11N5O2
• Molecular Mass: 197.19454
• Monoisotopic Mass: 197.09127462
• SMILES: c1(n[nH]c(=O)[nH]c1=O)N1CCNCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]nc1N1CCNCC1
• InChI: InChI=1S/C7H11N5O2/c13-6-5(10-11-7(14)9-6)12-3-1-8-2-4-12/h8H,1-4H2,(H2,9,11,13,14)
• InChIKey: LUMLFVIIRMRLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-(piperazin-1-yl)-2,4-dihydro-1,2,4-triazine-3,5-dione
• Synonyms: 6-Piperazin-1-yl-2H-[1,2,4]triazine-3,5-dione

Database IDs

• MDL Number: MFCD02293877
• PubChem SID: 164285867
• PubChem CID: 2392382

CALCULATED PROPERTIES

• Acid pKa: 7.5904155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.665268
• LogD (pH = 7.4): -3.289105
• Log P: -3.0556567
• Molar Refractivity: 47.7295 cm^3
• Polarizability: 18.116161 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -1.904

Product Information

• Purity: 95%