3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole

C12H12ClN3O — CID 90422132

IUPAC3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1c(Cl)cccc1-c1nc(C2CCN2)no1
InChIInChI=1S/C12H12ClN3O/c1-7-8(3-2-4-9(7)13)12-15-11(16-17-12)10-5-6-14-10/h2-4,10,14H,5-6H2,1H3
InChIKeyIPMXFNRPCIKNHD-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.73
Rot. Bonds2

About 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole

3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 90422132) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole
PubChem CID90422132
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1c(Cl)cccc1-c1nc(C2CCN2)no1
InChIInChI=1S/C12H12ClN3O/c1-7-8(3-2-4-9(7)13)12-15-11(16-17-12)10-5-6-14-10/h2-4,10,14H,5-6H2,1H3
InChIKeyIPMXFNRPCIKNHD-UHFFFAOYSA-N
XLogP2.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole (CID 90422132) is 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole is Cc1c(Cl)cccc1-c1nc(C2CCN2)no1.
What is the InChIKey of 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is IPMXFNRPCIKNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-7-8(3-2-4-9(7)13)12-15-11(16-17-12)10-5-6-14-10/h2-4,10,14H,5-6H2,1H3.
What are the key properties of 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole?
3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 249.70 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-2-yl)-5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90422132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).