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

C11H14F3N3O — CID 55092154

IUPAC1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CC2CCCCC2)nn1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)10(18)9-7-17(16-15-9)6-8-4-2-1-3-5-8/h7-8H,1-6H2
InChIKeyXDKXYADLQRXQCJ-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.60
Rot. Bonds3

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

1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55092154) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55092154
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CC2CCCCC2)nn1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)10(18)9-7-17(16-15-9)6-8-4-2-1-3-5-8/h7-8H,1-6H2
InChIKeyXDKXYADLQRXQCJ-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 55092154) is 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CC2CCCCC2)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is XDKXYADLQRXQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)10(18)9-7-17(16-15-9)6-8-4-2-1-3-5-8/h7-8H,1-6H2.
What are the key properties of 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 261.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55092154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).