5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 14380
• Molecular Formular: C9H8FN3OS
• Molecular Mass: 225.2427232
• Monoisotopic Mass: 225.03721111
• SMILES: c1(NCc2oc(nn2)S)ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NCc1nnc(o1)S
• InChI: InChI=1S/C9H8FN3OS/c10-6-1-3-7(4-2-6)11-5-8-12-13-9(15)14-8/h1-4,11H,5H2,(H,13,15)
• InChIKey: JJJUDPUJCHMLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 436095-85-1
• MDL Number: MFCD04035415
• PubChem SID: 160977687
• PubChem CID: 1133288

CALCULATED PROPERTIES

• Acid pKa: 6.494733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1046594
• LogD (pH = 7.4): 0.3034898
• Log P: 1.1452624
• Molar Refractivity: 58.8165 cm^3
• Polarizability: 20.849167 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false