3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C11H14F3N3O3 — CID 103213624

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(CCOCC(F)(F)F)n2C1
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)6-20-4-3-9-16-15-8-2-1-7(10(18)19)5-17(8)9/h7H,1-6H2,(H,18,19)
InChIKeyCTXHHMDKVICNCD-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.05
Rot. Bonds5

About 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 103213624) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID103213624
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(CCOCC(F)(F)F)n2C1
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)6-20-4-3-9-16-15-8-2-1-7(10(18)19)5-17(8)9/h7H,1-6H2,(H,18,19)
InChIKeyCTXHHMDKVICNCD-UHFFFAOYSA-N
XLogP1.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 103213624) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(CCOCC(F)(F)F)n2C1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is CTXHHMDKVICNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c12-11(13,14)6-20-4-3-9-16-15-8-2-1-7(10(18)19)5-17(8)9/h7H,1-6H2,(H,18,19).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 293.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 103213624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).