3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride

• ChemBase ID: 238599
• Molecular Formular: C10H16Cl2N6
• Molecular Mass: 291.18024
• Monoisotopic Mass: 290.0813499
• SMILES: c12c(N3CC(NCC3)C)nccn1cnn2.Cl.Cl
• Canonical SMILES: CC1NCCN(C1)c1nccn2c1nnc2.Cl.Cl
• InChI: InChI=1S/C10H14N6.2ClH/c1-8-6-15(4-2-11-8)9-10-14-13-7-16(10)5-3-12-9;;/h3,5,7-8,11H,2,4,6H2,1H3;2*1H
• InChIKey: YNROQWFLPSUDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride
• IUPAC Traditional name: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride
• Synonyms: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride

Database IDs

• MDL Number: MFCD22375419
• PubChem SID: 164294509
• PubChem CID: 71756199

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7896593
• LogD (pH = 7.4): -2.2161574
• Log P: -0.8354266
• Molar Refractivity: 63.912 cm^3
• Polarizability: 22.68008 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.141

Product Information

• Purity: 95%