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

• ChemBase ID: 116774
• Molecular Formular: C10H15N7
• Molecular Mass: 233.273
• Monoisotopic Mass: 233.13889352
• SMILES: c12nnn(c1ncnc2N1CCNCC1)CC
• Canonical SMILES: CCn1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C10H15N7/c1-2-17-10-8(14-15-17)9(12-7-13-10)16-5-3-11-4-6-16/h7,11H,2-6H2,1H3
• InChIKey: KCJKRRWWXAEAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107054
• PubChem CID: 33679145

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.518888
• LogD (pH = 7.4): -0.90821224
• Log P: 0.39229092
• Molar Refractivity: 76.1371 cm^3
• Polarizability: 24.248196 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.78841

Product Information

• Purity: 95+%
• Salt Data: HCl