3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one

C17H21N3O — CID 46890336

IUPAC3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one
SMILESO=C(CCc1cnnn1C1CCCCC1)c1ccccc1
InChIInChI=1S/C17H21N3O/c21-17(14-7-3-1-4-8-14)12-11-16-13-18-19-20(16)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2
InChIKeyWLQXLMATBGNCGA-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.60
Rot. Bonds5

About 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one

3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one (PubChem CID 46890336) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one
PubChem CID46890336
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one
SMILESO=C(CCc1cnnn1C1CCCCC1)c1ccccc1
InChIInChI=1S/C17H21N3O/c21-17(14-7-3-1-4-8-14)12-11-16-13-18-19-20(16)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2
InChIKeyWLQXLMATBGNCGA-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one (CID 46890336) is 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one is O=C(CCc1cnnn1C1CCCCC1)c1ccccc1.
What is the InChIKey of 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one?
The InChIKey is WLQXLMATBGNCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17(14-7-3-1-4-8-14)12-11-16-13-18-19-20(16)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2.
What are the key properties of 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one?
3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyltriazol-4-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 46890336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).