3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C12H17F3N4O — CID 81252244

IUPAC3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOC1CNC(c2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C12H17F3N4O/c1-20-8-4-9(16-5-8)11-18-17-10-3-2-7(6-19(10)11)12(13,14)15/h7-9,16H,2-6H2,1H3
InChIKeyGKWQLQQXLSINIF-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.45
Rot. Bonds2

About 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 81252244) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID81252244
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOC1CNC(c2nnc3n2CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C12H17F3N4O/c1-20-8-4-9(16-5-8)11-18-17-10-3-2-7(6-19(10)11)12(13,14)15/h7-9,16H,2-6H2,1H3
InChIKeyGKWQLQQXLSINIF-UHFFFAOYSA-N
XLogP1.45
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 81252244) is 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is COC1CNC(c2nnc3n2CC(C(F)(F)F)CC3)C1.
What is the InChIKey of 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is GKWQLQQXLSINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-20-8-4-9(16-5-8)11-18-17-10-3-2-7(6-19(10)11)12(13,14)15/h7-9,16H,2-6H2,1H3.
What are the key properties of 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 290.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypyrrolidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 81252244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).