1-{3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazine

• ChemBase ID: 116683
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: n1(nnc2c1ncnc2N1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1nnn2c1ccccc1
• InChI: InChI=1S/C14H15N7/c1-2-4-11(5-3-1)21-14-12(18-19-21)13(16-10-17-14)20-8-6-15-7-9-20/h1-5,10,15H,6-9H2
• InChIKey: HFCGNVHLJCNIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-{3-phenyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazine
• Synonyms: 3-phenyl-7-piperazin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Database IDs

• MDL Number: MFCD09743270
• PubChem SID: 162101939
• PubChem CID: 42281802

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.39466208
• Log P: 1.6934414
• Molar Refractivity: 80.8468 cm^3
• Polarizability: 30.894556 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2166588

PROPERTIES

Physical Property

• Partition Coefficient: -0.404

Product Information

• Purity: 95+%