1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone

C10H12F3N3O — CID 62580351

IUPAC1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cn(C2CCCCC2)nn1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)9(17)8-6-16(15-14-8)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyZOMSKMSTZMNFRU-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.53
Rot. Bonds2

About 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone

1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 62580351) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID62580351
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cn(C2CCCCC2)nn1)C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)9(17)8-6-16(15-14-8)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyZOMSKMSTZMNFRU-UHFFFAOYSA-N
XLogP2.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone (CID 62580351) is 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone is O=C(c1cn(C2CCCCC2)nn1)C(F)(F)F.
What is the InChIKey of 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is ZOMSKMSTZMNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-10(12,13)9(17)8-6-16(15-14-8)7-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 247.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyltriazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).