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

• ChemBase ID: 292844
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: CC(C)(C)OC(=O)N1CCn2c(C1)nnc2C=O
• Canonical SMILES: O=Cc1nnc2n1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N4O3/c1-11(2,3)18-10(17)14-4-5-15-8(6-14)12-13-9(15)7-16/h7H,4-6H2,1-3H3
• InChIKey: SURBHXJZUCWWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1174069-03-4
• PubChem SID: 180678375
• PubChem CID: 57786813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23991762
• LogD (pH = 7.4): 0.23992354
• Log P: 0.23992361
• Molar Refractivity: 65.7748 cm^3
• Polarizability: 24.188286 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%