3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid

C22H14F3N3O2 — CID 175917729

IUPAC3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)18-6-8-19(9-7-18)28-13-20(26-27-28)16-10-15(11-17(12-16)21(29)30)14-4-2-1-3-5-14/h1-13H,(H,29,30)
InChIKeyZWEMKHULZZGOFH-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.32
Rot. Bonds4

About 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid

3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 175917729) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
PubChem CID175917729
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)18-6-8-19(9-7-18)28-13-20(26-27-28)16-10-15(11-17(12-16)21(29)30)14-4-2-1-3-5-14/h1-13H,(H,29,30)
InChIKeyZWEMKHULZZGOFH-UHFFFAOYSA-N
XLogP5.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid (CID 175917729) is 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cc(-c2ccccc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is ZWEMKHULZZGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)18-6-8-19(9-7-18)28-13-20(26-27-28)16-10-15(11-17(12-16)21(29)30)14-4-2-1-3-5-14/h1-13H,(H,29,30).
What are the key properties of 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid?
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 409.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 175917729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).