4-cyclopentyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230934
• Molecular Formular: C13H14FN3S
• Molecular Mass: 263.3337632
• Monoisotopic Mass: 263.08924668
• SMILES: c1(n(c(nn1)S)C1CCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C13H14FN3S/c14-11-8-4-3-7-10(11)12-15-16-13(18)17(12)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,16,18)
• InChIKey: IFVZFPSTDOVDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Cyclopentyl-5-(2-fluoro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03951051
• PubChem SID: 164286844
• PubChem CID: 2375021

CALCULATED PROPERTIES

• Acid pKa: 7.692212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.414926
• LogD (pH = 7.4): 3.246807
• Log P: 3.4176314
• Molar Refractivity: 83.34 cm^3
• Polarizability: 27.658438 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.459

Product Information

• Purity: 95%