2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone

C11H12F3N5O — CID 64773563

IUPAC2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
SMILESCC(C)n1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)n1
InChIInChI=1S/C11H12F3N5O/c1-7(2)19-4-3-8(16-19)5-18-6-9(15-17-18)10(20)11(12,13)14/h3-4,6-7H,5H2,1-2H3
InChIKeyZHWULPDUWCKJSO-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.85
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone (PubChem CID 64773563) has the molecular formula C11H12F3N5O and a molecular weight of 287.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
PubChem CID64773563
Molecular FormulaC11H12F3N5O
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
SMILESCC(C)n1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)n1
InChIInChI=1S/C11H12F3N5O/c1-7(2)19-4-3-8(16-19)5-18-6-9(15-17-18)10(20)11(12,13)14/h3-4,6-7H,5H2,1-2H3
InChIKeyZHWULPDUWCKJSO-UHFFFAOYSA-N
XLogP1.85
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone (CID 64773563) is 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone is CC(C)n1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is ZHWULPDUWCKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O/c1-7(2)19-4-3-8(16-19)5-18-6-9(15-17-18)10(20)11(12,13)14/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 287.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 64773563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).