1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H16F3N3O — CID 55251688

IUPAC1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCC1CCCCC1n1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C12H16F3N3O/c1-2-8-5-3-4-6-10(8)18-7-9(16-17-18)11(19)12(13,14)15/h7-8,10H,2-6H2,1H3
InChIKeyCJIZJIWSZQVWEQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.16
Rot. Bonds3

About 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55251688) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55251688
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCC1CCCCC1n1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C12H16F3N3O/c1-2-8-5-3-4-6-10(8)18-7-9(16-17-18)11(19)12(13,14)15/h7-8,10H,2-6H2,1H3
InChIKeyCJIZJIWSZQVWEQ-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 55251688) is 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCC1CCCCC1n1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is CJIZJIWSZQVWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-2-8-5-3-4-6-10(8)18-7-9(16-17-18)11(19)12(13,14)15/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 275.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55251688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).