1-[3-(3-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine

• ChemBase ID: 116682
• Molecular Formular: C14H14FN7
• Molecular Mass: 299.3062632
• Monoisotopic Mass: 299.1294717
• SMILES: n1(nnc2c1ncnc2N1CCNCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C14H14FN7/c15-10-2-1-3-11(8-10)22-14-12(19-20-22)13(17-9-18-14)21-6-4-16-5-7-21/h1-3,8-9,16H,4-7H2
• InChIKey: VECNEKOVJKORNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine
• Synonyms: 3-(3-fluorophenyl)-7-piperazin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD09743273
• PubChem SID: 162101642
• PubChem CID: 42281806

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0739541
• LogD (pH = 7.4): 0.53736836
• Log P: 1.8361434
• Molar Refractivity: 81.0632 cm^3
• Polarizability: 30.56747 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.214

Product Information

• Purity: 95+%
• Salt Data: HCl