3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

• ChemBase ID: 6082
• Molecular Formular: C14H10FN3
• Molecular Mass: 239.2477032
• Monoisotopic Mass: 239.08587556
• SMILES: c1cc(F)ccc1c1[nH]c(nn1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)
• InChIKey: KMGPJKOKSYGMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
• Synonyms: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

Database IDs

• PubChem SID: 160969507; 99444941
• PubChem CID: 12195517

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.47831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0862794
• LogD (pH = 7.4): 3.0833938
• Log P: 3.0865667
• Molar Refractivity: 89.6486 cm^3
• Polarizability: 26.449955 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -3.38
• Solubility (Water): 9.92e-02 g/l

DETAILS

DrugBank - DB08470

Drug information: experimental