2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid

C14H7ClF3N3O2 — CID 3811294

IUPAC2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C14H7ClF3N3O2/c15-10-5-7(14(16,17)18)6-21-11(19-20-12(10)21)8-3-1-2-4-9(8)13(22)23/h1-6H,(H,22,23)
InChIKeyKMMWGFVFICSUDA-UHFFFAOYSA-N
MW341.68 g/mol
LogP3.77
Rot. Bonds2

About 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid

2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid (PubChem CID 3811294) has the molecular formula C14H7ClF3N3O2 and a molecular weight of 341.68 g/mol. Its IUPAC name is 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
PubChem CID3811294
Molecular FormulaC14H7ClF3N3O2
Molecular Weight341.68 g/mol
Exact Mass341.02
IUPAC Name2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C14H7ClF3N3O2/c15-10-5-7(14(16,17)18)6-21-11(19-20-12(10)21)8-3-1-2-4-9(8)13(22)23/h1-6H,(H,22,23)
InChIKeyKMMWGFVFICSUDA-UHFFFAOYSA-N
XLogP3.77
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
The IUPAC name of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid (CID 3811294) is 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
The canonical SMILES for 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid is O=C(O)c1ccccc1-c1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
The InChIKey is KMMWGFVFICSUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O2/c15-10-5-7(14(16,17)18)6-21-11(19-20-12(10)21)8-3-1-2-4-9(8)13(22)23/h1-6H,(H,22,23).
What are the key properties of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid?
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid has a molecular weight of 341.68 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 3811294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).