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

• ChemBase ID: 116685
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1(nnc2c1ncnc2N1CCNCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C15H17N7O/c1-23-12-4-2-3-11(9-12)22-15-13(19-20-22)14(17-10-18-15)21-7-5-16-6-8-21/h2-4,9-10,16H,5-8H2,1H3
• InChIKey: UXMCCJCSMBJOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743274
• PubChem SID: 162101983
• PubChem CID: 42281808

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3743275
• LogD (pH = 7.4): 0.23699482
• Log P: 1.5357702
• Molar Refractivity: 87.31 cm^3
• Polarizability: 33.414204 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.411

Product Information

• Purity: 95+%
• Salt Data: HCl