5-amino-6-methyl-2-(oxolan-2-yl)-2,3-dihydro-1,2,4-triazin-3-one

• ChemBase ID: 185151
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: n1(c(=O)nc(c(n1)C)N)C1OCCC1
• Canonical SMILES: Nc1nc(=O)n(nc1C)C1CCCO1
• InChI: InChI=1S/C8H12N4O2/c1-5-7(9)10-8(13)12(11-5)6-3-2-4-14-6/h6H,2-4H2,1H3,(H2,9,10,13)
• InChIKey: IPONITHBHJHMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-methyl-2-(oxolan-2-yl)-2,3-dihydro-1,2,4-triazin-3-one
• IUPAC Traditional name: 5-amino-6-methyl-2-(oxolan-2-yl)-1,2,4-triazin-3-one

Database IDs

• PubChem SID: 164241061
• PubChem CID: 9551930

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5672726
• LogD (pH = 7.4): -0.5672726
• Log P: -0.5672726
• Molar Refractivity: 48.82 cm^3
• Polarizability: 18.601849 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds