3-(azepan-2-yl)-1,2,4-oxadiazole

C8H13N3O — CID 75453942

IUPAC3-(azepan-2-yl)-1,2,4-oxadiazole
SMILESc1nc(C2CCCCCN2)no1
InChIInChI=1S/C8H13N3O/c1-2-4-7(9-5-3-1)8-10-6-12-11-8/h6-7,9H,1-5H2
InChIKeyPARYBDOLVNBMAW-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.27
Rot. Bonds1

About 3-(azepan-2-yl)-1,2,4-oxadiazole

3-(azepan-2-yl)-1,2,4-oxadiazole (PubChem CID 75453942) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(azepan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-1,2,4-oxadiazole
PubChem CID75453942
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-(azepan-2-yl)-1,2,4-oxadiazole
SMILESc1nc(C2CCCCCN2)no1
InChIInChI=1S/C8H13N3O/c1-2-4-7(9-5-3-1)8-10-6-12-11-8/h6-7,9H,1-5H2
InChIKeyPARYBDOLVNBMAW-UHFFFAOYSA-N
XLogP1.27
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-1,2,4-oxadiazole (CID 75453942) is 3-(azepan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-1,2,4-oxadiazole is c1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-1,2,4-oxadiazole?
The InChIKey is PARYBDOLVNBMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-4-7(9-5-3-1)8-10-6-12-11-8/h6-7,9H,1-5H2.
What are the key properties of 3-(azepan-2-yl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-1,2,4-oxadiazole has a molecular weight of 167.21 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 75453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).