7-tert-butyl 3-ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3,7-dicarboxylate

• ChemBase ID: 287631
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: CCOC(=O)c1nnc2CN(CCn12)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1nnc2n1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N4O4/c1-5-20-11(18)10-15-14-9-8-16(6-7-17(9)10)12(19)21-13(2,3)4/h5-8H2,1-4H3
• InChIKey: MNWBJXRJIWJHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl 3-ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3,7-dicarboxylate
• IUPAC Traditional name: 7-tert-butyl 3-ethyl 5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3,7-dicarboxylate
• Synonyms: 7-tert-Butyl 3-ethyl 5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-3,7(8H)-dicarboxylate

Database IDs

• CAS Number: 1215852-11-1
• PubChem SID: 180673162
• PubChem CID: 52987663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3990111
• LogD (pH = 7.4): 0.39901337
• Log P: 0.3990134
• Molar Refractivity: 75.9779 cm^3
• Polarizability: 28.577581 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%