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

• ChemBase ID: 116678
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: n1(nnc2c1ncnc2N1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C15H17N7/c1-11-2-4-12(5-3-11)22-15-13(19-20-22)14(17-10-18-15)21-8-6-16-7-9-21/h2-5,10,16H,6-9H2,1H3
• InChIKey: VXZWOXHGSUNODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661071
• PubChem SID: 162101035
• PubChem CID: 33678885

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7032375
• LogD (pH = 7.4): 0.9080835
• Log P: 2.2068627
• Molar Refractivity: 85.888 cm^3
• Polarizability: 32.657696 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.106

Product Information

• Purity: 95+%
• Salt Data: HCl