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

• ChemBase ID: 116684
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: c12c(n(nn1)Cc1ccccc1)ncnc2N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1nnn2Cc1ccccc1
• InChI: InChI=1S/C15H17N7/c1-2-4-12(5-3-1)10-22-15-13(19-20-22)14(17-11-18-15)21-8-6-16-7-9-21/h1-5,11,16H,6-10H2
• InChIKey: ZYNHVOMFAZYLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743269
• PubChem SID: 162101982
• PubChem CID: 42281800

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1510874
• LogD (pH = 7.4): 0.4596611
• Log P: 1.7599561
• Molar Refractivity: 96.0011 cm^3
• Polarizability: 31.98129 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.143

Product Information

• Purity: 95+%