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

• ChemBase ID: 183839
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: n1(c(=O)nc(cn1)N)C1OCCC1
• Canonical SMILES: Nc1cnn(c(=O)n1)C1CCCO1
• InChI: InChI=1S/C7H10N4O2/c8-5-4-9-11(7(12)10-5)6-2-1-3-13-6/h4,6H,1-3H2,(H2,8,10,12)
• InChIKey: JSPJPNQZMGMWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239749
• PubChem CID: 2999137

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5346549
• LogD (pH = 7.4): -0.5346549
• Log P: -0.5346549
• Molar Refractivity: 44.3303 cm^3
• Polarizability: 16.783537 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