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

C12H12Br2N4O — CID 116682642

IUPAC5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole
SMILESCC(c1nc(-c2ncc(Br)cc2Br)no1)C1CNC1
InChIInChI=1S/C12H12Br2N4O/c1-6(7-3-15-4-7)12-17-11(18-19-12)10-9(14)2-8(13)5-16-10/h2,5-7,15H,3-4H2,1H3
InChIKeyGEYLTTUCGKMMGD-UHFFFAOYSA-N
MW388.06 g/mol
LogP2.98
Rot. Bonds3

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

5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 116682642) has the molecular formula C12H12Br2N4O and a molecular weight of 388.06 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID116682642
Molecular FormulaC12H12Br2N4O
Molecular Weight388.06 g/mol
Exact Mass385.94
IUPAC Name5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole
SMILESCC(c1nc(-c2ncc(Br)cc2Br)no1)C1CNC1
InChIInChI=1S/C12H12Br2N4O/c1-6(7-3-15-4-7)12-17-11(18-19-12)10-9(14)2-8(13)5-16-10/h2,5-7,15H,3-4H2,1H3
InChIKeyGEYLTTUCGKMMGD-UHFFFAOYSA-N
XLogP2.98
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole (CID 116682642) is 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole is CC(c1nc(-c2ncc(Br)cc2Br)no1)C1CNC1.
What is the InChIKey of 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is GEYLTTUCGKMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N4O/c1-6(7-3-15-4-7)12-17-11(18-19-12)10-9(14)2-8(13)5-16-10/h2,5-7,15H,3-4H2,1H3.
What are the key properties of 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole?
5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 388.06 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-yl)ethyl]-3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116682642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).