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

• ChemBase ID: 116772
• Molecular Formular: C9H13N7
• Molecular Mass: 219.24642
• Monoisotopic Mass: 219.12324345
• SMILES: c12nnn(c1ncnc2N1CCNCC1)C
• Canonical SMILES: Cn1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C9H13N7/c1-15-8-7(13-14-15)9(12-6-11-8)16-4-2-10-3-5-16/h6,10H,2-5H2,1H3
• InChIKey: FDWQQSFZGVDZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661080
• PubChem SID: 162102201
• PubChem CID: 33679137

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8757794
• LogD (pH = 7.4): -1.2651483
• Log P: 0.035482965
• Molar Refractivity: 71.3885 cm^3
• Polarizability: 22.413712 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.12941

Product Information

• Purity: 95+%
• Salt Data: HCl