5-(2-fluorophenoxymethyl)-4-hexyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230338
• Molecular Formular: C15H20FN3OS
• Molecular Mass: 309.4022032
• Monoisotopic Mass: 309.1311115
• SMILES: n1(c(nnc1COc1c(F)cccc1)S)CCCCCC
• Canonical SMILES: CCCCCCn1c(nnc1S)COc1ccccc1F
• InChI: InChI=1S/C15H20FN3OS/c1-2-3-4-7-10-19-14(17-18-15(19)21)11-20-13-9-6-5-8-12(13)16/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,21)
• InChIKey: SRDLGBZUQKBYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-4-hexyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-4-hexyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Fluoro-phenoxymethyl)-4-hexyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651679
• PubChem SID: 164286248
• PubChem CID: 2363794

CALCULATED PROPERTIES

• Acid pKa: 7.537338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8873253
• LogD (pH = 7.4): 3.6651006
• Log P: 3.891164
• Molar Refractivity: 85.3036 cm^3
• Polarizability: 32.08296 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.159

Product Information

• Purity: 95%