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

• ChemBase ID: 233498
• Molecular Formular: C15H12FN3OS
• Molecular Mass: 301.3386832
• Monoisotopic Mass: 301.06851124
• SMILES: n1(c(nnc1COc1c(F)cccc1)S)c1ccccc1
• Canonical SMILES: Fc1ccccc1OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H12FN3OS/c16-12-8-4-5-9-13(12)20-10-14-17-18-15(21)19(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)
• InChIKey: GJWDTLRKWGLMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(2-fluorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05263123
• PubChem SID: 164289408
• PubChem CID: 2113252

CALCULATED PROPERTIES

• Acid pKa: 7.399277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8578007
• LogD (pH = 7.4): 2.5737524
• Log P: 2.8631
• Molar Refractivity: 92.3249 cm^3
• Polarizability: 31.36538 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%