3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid

C13H12F3N3O2 — CID 103552396

IUPAC3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc3ccc(C(F)(F)F)cn23)C1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-4-10-17-18-11(19(10)6-9)7-1-2-8(5-7)12(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)
InChIKeyXFJFAGFHIXNQAF-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.72
Rot. Bonds2

About 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid

3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 103552396) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid
PubChem CID103552396
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nnc3ccc(C(F)(F)F)cn23)C1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-4-10-17-18-11(19(10)6-9)7-1-2-8(5-7)12(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)
InChIKeyXFJFAGFHIXNQAF-UHFFFAOYSA-N
XLogP2.72
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid (CID 103552396) is 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(c2nnc3ccc(C(F)(F)F)cn23)C1.
What is the InChIKey of 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is XFJFAGFHIXNQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-3-4-10-17-18-11(19(10)6-9)7-1-2-8(5-7)12(20)21/h3-4,6-8H,1-2,5H2,(H,20,21).
What are the key properties of 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid?
3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103552396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).