3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole

C9H8ClN3OS — CID 56686859

IUPAC3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClCc1noc(CSc2ccncc2)n1
InChIInChI=1S/C9H8ClN3OS/c10-5-8-12-9(14-13-8)6-15-7-1-3-11-4-2-7/h1-4H,5-6H2
InChIKeyWDSDKCDTGZCENL-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.50
Rot. Bonds4

About 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 56686859) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID56686859
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClCc1noc(CSc2ccncc2)n1
InChIInChI=1S/C9H8ClN3OS/c10-5-8-12-9(14-13-8)6-15-7-1-3-11-4-2-7/h1-4H,5-6H2
InChIKeyWDSDKCDTGZCENL-UHFFFAOYSA-N
XLogP2.50
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 56686859) is 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole is ClCc1noc(CSc2ccncc2)n1.
What is the InChIKey of 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is WDSDKCDTGZCENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-5-8-12-9(14-13-8)6-15-7-1-3-11-4-2-7/h1-4H,5-6H2.
What are the key properties of 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 241.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56686859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).