3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine

C13H11F3N4O — CID 142113663

IUPAC3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)COc1ccc(C2=NNC3C=CC=CN23)cn1
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)8-21-11-5-4-9(7-17-11)12-19-18-10-3-1-2-6-20(10)12/h1-7,10,18H,8H2
InChIKeyNBVALCFWVDFBNF-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.00
Rot. Bonds3

About 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine

3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 142113663) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID142113663
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)COc1ccc(C2=NNC3C=CC=CN23)cn1
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)8-21-11-5-4-9(7-17-11)12-19-18-10-3-1-2-6-20(10)12/h1-7,10,18H,8H2
InChIKeyNBVALCFWVDFBNF-UHFFFAOYSA-N
XLogP2.00
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine (CID 142113663) is 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)COc1ccc(C2=NNC3C=CC=CN23)cn1.
What is the InChIKey of 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is NBVALCFWVDFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c14-13(15,16)8-21-11-5-4-9(7-17-11)12-19-18-10-3-1-2-6-20(10)12/h1-7,10,18H,8H2.
What are the key properties of 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 296.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 142113663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).