3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one

C16H23N3O — CID 46904790

IUPAC3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(c2n[nH]nc2C2CCCCC2)C1
InChIInChI=1S/C16H23N3O/c1-16(2)9-12(8-13(20)10-16)15-14(17-19-18-15)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H,17,18,19)
InChIKeyGGPKXYIIEHOSFW-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.62
Rot. Bonds2

About 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one

3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 46904790) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID46904790
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(c2n[nH]nc2C2CCCCC2)C1
InChIInChI=1S/C16H23N3O/c1-16(2)9-12(8-13(20)10-16)15-14(17-19-18-15)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H,17,18,19)
InChIKeyGGPKXYIIEHOSFW-UHFFFAOYSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one (CID 46904790) is 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(c2n[nH]nc2C2CCCCC2)C1.
What is the InChIKey of 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is GGPKXYIIEHOSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2)9-12(8-13(20)10-16)15-14(17-19-18-15)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one?
3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexyl-2H-triazol-4-yl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 46904790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).