7-(4-fluorophenyl)-5H,6H,7H-imidazo[2,1-c][1,2,4]triazole-3-thiol

• ChemBase ID: 115562
• Molecular Formular: C10H9FN4S
• Molecular Mass: 236.2686632
• Monoisotopic Mass: 236.05319553
• SMILES: c12n(c(nn1)S)CCN2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCn2c1nnc2S
• InChI: InChI=1S/C10H9FN4S/c11-7-1-3-8(4-2-7)14-5-6-15-9(14)12-13-10(15)16/h1-4H,5-6H2,(H,13,16)
• InChIKey: LPPXEZKRYNZZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorophenyl)-5H,6H,7H-imidazo[2,1-c][1,2,4]triazole-3-thiol
• IUPAC Traditional name: 7-(4-fluorophenyl)-5H,6H-imidazo[2,1-c][1,2,4]triazole-3-thiol
• Synonyms: 7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD11986645
• PubChem SID: 162101146
• PubChem CID: 33677750

CALCULATED PROPERTIES

• Acid pKa: 7.373183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2088006
• LogD (pH = 7.4): 1.9168167
• Log P: 2.2144861
• Molar Refractivity: 62.7124 cm^3
• Polarizability: 22.646122 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.706

Product Information

• Purity: 95+%