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

• ChemBase ID: 235244
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: [nH]1c(=O)c(n[nH]c1=O)NC
• Canonical SMILES: CNc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H6N4O2/c1-5-2-3(9)6-4(10)8-7-2/h1H3,(H,5,7)(H2,6,8,9,10)
• InChIKey: CCMABXFRTXZZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-(methylamino)-2,4-dihydro-1,2,4-triazine-3,5-dione
• Synonyms: 6-(methylamino)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

Database IDs

• MDL Number: MFCD00703053
• PubChem SID: 164291154
• PubChem CID: 1270103

CALCULATED PROPERTIES

• Acid pKa: 7.6528625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4373035
• LogD (pH = 7.4): -1.6240616
• Log P: -1.4342974
• Molar Refractivity: 31.6794 cm^3
• Polarizability: 11.865614 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.344

Product Information

• Purity: 95%