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

• ChemBase ID: 239916
• Molecular Formular: C11H9FN6S
• Molecular Mass: 276.2927632
• Monoisotopic Mass: 276.05934354
• SMILES: c1(n(c(nn1)S)N)c1cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)c1nnc(n1N)S
• InChI: InChI=1S/C11H9FN6S/c12-7-3-1-6(2-4-7)8-5-9(15-14-8)10-16-17-11(19)18(10)13/h1-5H,13H2,(H,14,15)(H,17,19)
• InChIKey: VCSCFTHOKQOOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364366
• PubChem SID: 164295826
• PubChem CID: 16637161

CALCULATED PROPERTIES

• Acid pKa: 7.617724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1276734
• LogD (pH = 7.4): 0.9349899
• Log P: 1.1309153
• Molar Refractivity: 86.254 cm^3
• Polarizability: 28.151918 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%