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

C18H20N6O2 — CID 71589663

IUPAC1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3nnc(-c4ccc(C)cc4)o3)nn2)CC1
InChIInChI=1S/C18H20N6O2/c1-12-3-5-14(6-4-12)17-20-21-18(26-17)16-11-24(22-19-16)15-7-9-23(10-8-15)13(2)25/h3-6,11,15H,7-10H2,1-2H3
InChIKeyMLKYDZWFHVBLLZ-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.49
Rot. Bonds3

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

1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 71589663) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone
PubChem CID71589663
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3nnc(-c4ccc(C)cc4)o3)nn2)CC1
InChIInChI=1S/C18H20N6O2/c1-12-3-5-14(6-4-12)17-20-21-18(26-17)16-11-24(22-19-16)15-7-9-23(10-8-15)13(2)25/h3-6,11,15H,7-10H2,1-2H3
InChIKeyMLKYDZWFHVBLLZ-UHFFFAOYSA-N
XLogP2.49
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.49
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-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone (CID 71589663) is 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3nnc(-c4ccc(C)cc4)o3)nn2)CC1.
What is the InChIKey of 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is MLKYDZWFHVBLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-3-5-14(6-4-12)17-20-21-18(26-17)16-11-24(22-19-16)15-7-9-23(10-8-15)13(2)25/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 352.40 g/mol, XLogP of 2.49, 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-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71589663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).