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

• ChemBase ID: 288568
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: CC(C)(C)OC(=O)N1CCn2cnnc2C1
• Canonical SMILES: O=C(N1CCn2c(C1)nnc2)OC(C)(C)C
• InChI: InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h7H,4-6H2,1-3H3
• InChIKey: OKVLFQQWHATAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 723286-79-1
• MDL Number: MFCD10574958
• PubChem SID: 180674099
• PubChem CID: 46738299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13893177
• LogD (pH = 7.4): -0.13881786
• Log P: -0.1388164
• Molar Refractivity: 59.7268 cm^3
• Polarizability: 22.23258 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%