2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

C12H12F3N5O — CID 166610070

IUPAC2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(c2nnc3cnccn23)CC1)C(F)(F)F
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)11(21)19-4-1-8(2-5-19)10-18-17-9-7-16-3-6-20(9)10/h3,6-8H,1-2,4-5H2
InChIKeyMHFOFJQOMLYJSS-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.39
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (PubChem CID 166610070) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
PubChem CID166610070
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(c2nnc3cnccn23)CC1)C(F)(F)F
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)11(21)19-4-1-8(2-5-19)10-18-17-9-7-16-3-6-20(9)10/h3,6-8H,1-2,4-5H2
InChIKeyMHFOFJQOMLYJSS-UHFFFAOYSA-N
XLogP1.39
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (CID 166610070) is 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is O=C(N1CCC(c2nnc3cnccn23)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is MHFOFJQOMLYJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)11(21)19-4-1-8(2-5-19)10-18-17-9-7-16-3-6-20(9)10/h3,6-8H,1-2,4-5H2.
What are the key properties of 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 299.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166610070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).