5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole

C14H17N3O2 — CID 90488024

IUPAC5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole
SMILESCc1cccc(OCCc2noc(C3CNC3)n2)c1
InChIInChI=1S/C14H17N3O2/c1-10-3-2-4-12(7-10)18-6-5-13-16-14(19-17-13)11-8-15-9-11/h2-4,7,11,15H,5-6,8-9H2,1H3
InChIKeyWBTUVYPUMUQSPD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.69
Rot. Bonds5

About 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole

5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 90488024) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole
PubChem CID90488024
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole
SMILESCc1cccc(OCCc2noc(C3CNC3)n2)c1
InChIInChI=1S/C14H17N3O2/c1-10-3-2-4-12(7-10)18-6-5-13-16-14(19-17-13)11-8-15-9-11/h2-4,7,11,15H,5-6,8-9H2,1H3
InChIKeyWBTUVYPUMUQSPD-UHFFFAOYSA-N
XLogP1.69
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole (CID 90488024) is 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole is Cc1cccc(OCCc2noc(C3CNC3)n2)c1.
What is the InChIKey of 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is WBTUVYPUMUQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-3-2-4-12(7-10)18-6-5-13-16-14(19-17-13)11-8-15-9-11/h2-4,7,11,15H,5-6,8-9H2,1H3.
What are the key properties of 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole?
5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 259.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-3-[2-(3-methylphenoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90488024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).