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

• ChemBase ID: 27992
• Molecular Formular: C10H10FN3OS
• Molecular Mass: 239.2693032
• Monoisotopic Mass: 239.05286118
• SMILES: n1(c(nnc1COc1ccc(F)cc1)S)C
• Canonical SMILES: Fc1ccc(cc1)OCc1nnc(n1C)S
• InChI: InChI=1S/C10H10FN3OS/c1-14-9(12-13-10(14)16)6-15-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,16)
• InChIKey: YEZUXWFDPJDYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667437-43-6
• MDL Number: MFCD03900680
• PubChem SID: 160991299
• PubChem CID: 4984596

CALCULATED PROPERTIES

• Acid pKa: 7.1455956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6687614
• LogD (pH = 7.4): 1.2598232
• Log P: 1.6781276
• Molar Refractivity: 62.228 cm^3
• Polarizability: 22.924597 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false