2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C17H28N4OS — CID 863610

IUPAC2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C17H28N4OS/c1-2-21-16(14-9-5-3-6-10-14)18-19-17(21)23-13-15(22)20-11-7-4-8-12-20/h14H,2-13H2,1H3
InChIKeyXJUWHMFYACINFG-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.45
Rot. Bonds5

About 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 863610) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID863610
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C17H28N4OS/c1-2-21-16(14-9-5-3-6-10-14)18-19-17(21)23-13-15(22)20-11-7-4-8-12-20/h14H,2-13H2,1H3
InChIKeyXJUWHMFYACINFG-UHFFFAOYSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 863610) is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is CCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is XJUWHMFYACINFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-2-21-16(14-9-5-3-6-10-14)18-19-17(21)23-13-15(22)20-11-7-4-8-12-20/h14H,2-13H2,1H3.
What are the key properties of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 336.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 863610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).