5-(4-fluorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27827
• Molecular Formular: C11H10FN3S
• Molecular Mass: 235.2806032
• Monoisotopic Mass: 235.05794656
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3S/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,14,16)
• InChIKey: DMSRFFUUYVAHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 205806-31-1
• MDL Number: MFCD01408749
• PubChem SID: 160991134
• PubChem CID: 1987792

CALCULATED PROPERTIES

• Acid pKa: 7.563511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.790518
• LogD (pH = 7.4): 2.5782826
• Log P: 2.7941794
• Molar Refractivity: 76.0895 cm^3
• Polarizability: 24.531767 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.761

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%