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

C18H19ClN6O2 — CID 52915117

IUPAC1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C18H19ClN6O2/c1-2-16(26)24-9-7-14(8-10-24)25-11-15(21-23-25)17-20-18(27-22-17)12-3-5-13(19)6-4-12/h3-6,11,14H,2,7-10H2,1H3
InChIKeyUSNTWSOLCGPBTG-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.22
Rot. Bonds4

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

1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 52915117) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID52915117
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C18H19ClN6O2/c1-2-16(26)24-9-7-14(8-10-24)25-11-15(21-23-25)17-20-18(27-22-17)12-3-5-13(19)6-4-12/h3-6,11,14H,2,7-10H2,1H3
InChIKeyUSNTWSOLCGPBTG-UHFFFAOYSA-N
XLogP3.22
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.22
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]propan-1-one?
The IUPAC name of 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one (CID 52915117) is 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is USNTWSOLCGPBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-2-16(26)24-9-7-14(8-10-24)25-11-15(21-23-25)17-20-18(27-22-17)12-3-5-13(19)6-4-12/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of 1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 386.84 g/mol, XLogP of 3.22, 4 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]propan-1-one is sourced from PubChem (CID 52915117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).