ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate

• ChemBase ID: 252645
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: c1(nn(c(=O)c(n1)N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(N)c(=O)n(n1)c1ccccc1
• InChI: InChI=1S/C12H12N4O3/c1-2-19-12(18)10-14-9(13)11(17)16(15-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14,15)
• InChIKey: ONJVQULAOHSFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-6-oxo-1-phenyl-1,2,4-triazine-3-carboxylate
• Synonyms: ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate

Database IDs

• CAS Number: 127720-99-4
• MDL Number: MFCD00772314
• PubChem SID: 164308555
• PubChem CID: 621302

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82576084
• LogD (pH = 7.4): 0.82576084
• Log P: 0.82576084
• Molar Refractivity: 66.2721 cm^3
• Polarizability: 25.264921 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.57

Product Information

• Purity: 95%