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

C9H8BrN3OS — CID 79316729

IUPAC5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESBrc1csc(-c2noc(C3CNC3)n2)c1
InChIInChI=1S/C9H8BrN3OS/c10-6-1-7(15-4-6)8-12-9(14-13-8)5-2-11-3-5/h1,4-5,11H,2-3H2
InChIKeyDFVHDLHDNKKVCY-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.25
Rot. Bonds2

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

5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 79316729) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
PubChem CID79316729
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESBrc1csc(-c2noc(C3CNC3)n2)c1
InChIInChI=1S/C9H8BrN3OS/c10-6-1-7(15-4-6)8-12-9(14-13-8)5-2-11-3-5/h1,4-5,11H,2-3H2
InChIKeyDFVHDLHDNKKVCY-UHFFFAOYSA-N
XLogP2.25
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.25
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-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole (CID 79316729) is 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole is Brc1csc(-c2noc(C3CNC3)n2)c1.
What is the InChIKey of 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is DFVHDLHDNKKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c10-6-1-7(15-4-6)8-12-9(14-13-8)5-2-11-3-5/h1,4-5,11H,2-3H2.
What are the key properties of 5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole?
5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 286.15 g/mol, XLogP of 2.25, 2 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-(4-bromothiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79316729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).