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

• ChemBase ID: 309757
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: n12c(N3CCNCC3)ccnc1nnc2
• Canonical SMILES: N1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C9H12N6/c1-2-11-9-13-12-7-15(9)8(1)14-5-3-10-4-6-14/h1-2,7,10H,3-6H2
• InChIKey: MCJBLSALUGOSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4910583
• 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