1-[3-(pyrrolidin-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethan-1-one dihydrochloride

• ChemBase ID: 62217
• Molecular Formular: C11H19Cl2N5O
• Molecular Mass: 308.20746
• Monoisotopic Mass: 307.09666561
• SMILES: n12c(nnc1CN(C(=O)C)CC2)C1NCCC1.Cl.Cl
• Canonical SMILES: CC(=O)N1CCn2c(C1)nnc2C1CCCN1.Cl.Cl
• InChI: InChI=1S/C11H17N5O.2ClH/c1-8(17)15-5-6-16-10(7-15)13-14-11(16)9-3-2-4-12-9;;/h9,12H,2-7H2,1H3;2*1H
• InChIKey: SYHVPLMZGIHDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidin-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-[3-(pyrrolidin-2-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone dihydrochloride
• Synonyms: 1-(3-Pyrrolidin-2-yl-5,6-dihydro-8H-[1,2,4]triazolo-[4,3-a]pyrazin-7-yl)-ethanone dihydrochloride

Database IDs

• MDL Number: MFCD21605846
• PubChem SID: 162027956
• PubChem CID: 71298591

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.429454
• LogD (pH = 7.4): -2.7888312
• Log P: -1.5627981
• Molar Refractivity: 64.1589 cm^3
• Polarizability: 24.143587 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false