1-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine dihydrochloride

• ChemBase ID: 55866
• Molecular Formular: C9H14Cl2N6
• Molecular Mass: 277.15366
• Monoisotopic Mass: 276.06569984
• SMILES: c1nc2n(c(c1)N1CCNCC1)cnn2.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1ccnc2n1cnn2.Cl.Cl
• InChI: InChI=1S/C9H12N6.2ClH/c1-2-11-9-13-12-7-15(9)8(1)14-5-3-10-4-6-14;;/h1-2,7,10H,3-6H2;2*1H
• InChIKey: NSXHUMBTIWHKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine dihydrochloride
• Synonyms: 5-Piperazin-1-yl[1,2,4]triazolo[4,3-a]pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD19103505
• PubChem SID: 162060629
• PubChem CID: 56773819

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4910603
• LogD (pH = 7.4): -2.966094
• Log P: -1.4917502
• Molar Refractivity: 59.4431 cm^3
• Polarizability: 20.852694 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false