4-amino-5-[(4-fluorophenyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 245285
• Molecular Formular: C9H9FN4S
• Molecular Mass: 224.2579632
• Monoisotopic Mass: 224.05319553
• SMILES: n1(c(nnc1S)Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Cc1nnc(n1N)S
• InChI: InChI=1S/C9H9FN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
• InChIKey: JZYRRNALZBYGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655278
• PubChem SID: 164301195
• PubChem CID: 2526775

CALCULATED PROPERTIES

• Acid pKa: 7.209885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79813206
• LogD (pH = 7.4): 0.42438996
• Log P: 0.8062888
• Molar Refractivity: 61.9859 cm^3
• Polarizability: 21.52974 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%