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

• ChemBase ID: 62288
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n12c(nnc1C1CCNCC1)CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)nnc2C1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2,3)22-14(21)19-8-9-20-12(10-19)17-18-13(20)11-4-6-16-7-5-11/h11,16H,4-10H2,1-3H3
• InChIKey: MTJWTEGHDTUIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605892
• PubChem SID: 162028027
• PubChem CID: 66509378

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1289155
• LogD (pH = 7.4): -2.3921938
• Log P: 0.087826215
• Molar Refractivity: 84.5991 cm^3
• Polarizability: 32.126396 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false