1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone

C17H17ClN6O2 — CID 52915116

IUPAC1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C17H17ClN6O2/c1-11(25)23-8-6-14(7-9-23)24-10-15(20-22-24)16-19-17(26-21-16)12-2-4-13(18)5-3-12/h2-5,10,14H,6-9H2,1H3
InChIKeyLIYZSAJFSXEBPA-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.83
Rot. Bonds3

About 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 52915116) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone
PubChem CID52915116
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C17H17ClN6O2/c1-11(25)23-8-6-14(7-9-23)24-10-15(20-22-24)16-19-17(26-21-16)12-2-4-13(18)5-3-12/h2-5,10,14H,6-9H2,1H3
InChIKeyLIYZSAJFSXEBPA-UHFFFAOYSA-N
XLogP2.83
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone (CID 52915116) is 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1.
What is the InChIKey of 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is LIYZSAJFSXEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-11(25)23-8-6-14(7-9-23)24-10-15(20-22-24)16-19-17(26-21-16)12-2-4-13(18)5-3-12/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 372.82 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 52915116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).