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

C23H14F3N3O4 — CID 164585624

IUPAC3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C23H14F3N3O4/c24-23(25,26)18-7-5-14(6-8-18)20-12-29(28-27-20)19-10-16(9-17(11-19)22(32)33)13-1-3-15(4-2-13)21(30)31/h1-12H,(H,30,31)(H,32,33)
InChIKeyQTVPSCWYOKCLCU-UHFFFAOYSA-N
MW453.38 g/mol
LogP5.02
Rot. Bonds5

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

3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585624) has the molecular formula C23H14F3N3O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585624
Molecular FormulaC23H14F3N3O4
Molecular Weight453.38 g/mol
Exact Mass453.09
IUPAC Name3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C23H14F3N3O4/c24-23(25,26)18-7-5-14(6-8-18)20-12-29(28-27-20)19-10-16(9-17(11-19)22(32)33)13-1-3-15(4-2-13)21(30)31/h1-12H,(H,30,31)(H,32,33)
InChIKeyQTVPSCWYOKCLCU-UHFFFAOYSA-N
XLogP5.02
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585624) is 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.
What is the InChIKey of 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is QTVPSCWYOKCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O4/c24-23(25,26)18-7-5-14(6-8-18)20-12-29(28-27-20)19-10-16(9-17(11-19)22(32)33)13-1-3-15(4-2-13)21(30)31/h1-12H,(H,30,31)(H,32,33).
What are the key properties of 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 453.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).