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

• ChemBase ID: 116681
• Molecular Formular: C14H14ClN7
• Molecular Mass: 315.76086
• Monoisotopic Mass: 315.09992116
• SMILES: n1(nnc2c1ncnc2N1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nnc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C14H14ClN7/c15-10-1-3-11(4-2-10)22-14-12(19-20-22)13(17-9-18-14)21-7-5-16-6-8-21/h1-4,9,16H,5-8H2
• InChIKey: WKQKUCXRMCLBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743271
• PubChem SID: 162102342
• PubChem CID: 42281804

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61261415
• LogD (pH = 7.4): 0.9987068
• Log P: 2.297486
• Molar Refractivity: 85.6516 cm^3
• Polarizability: 32.757248 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.188

Product Information

• Purity: 95+%