5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole

C17H15ClN2OS — CID 8798150

IUPAC5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CCSCc3ccccc3)n2)cc1
InChIInChI=1S/C17H15ClN2OS/c18-15-8-6-14(7-9-15)17-19-16(21-20-17)10-11-22-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyBZYXMCIGPOLJQK-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.87
Rot. Bonds6

About 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole

5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 8798150) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID8798150
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CCSCc3ccccc3)n2)cc1
InChIInChI=1S/C17H15ClN2OS/c18-15-8-6-14(7-9-15)17-19-16(21-20-17)10-11-22-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyBZYXMCIGPOLJQK-UHFFFAOYSA-N
XLogP4.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120872425
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106523544
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111111928
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
N-benzyl-2-chloro-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290453
5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 5303871
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenylacetamide
CID 50759748

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 8798150) is 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CCSCc3ccccc3)n2)cc1.
What is the InChIKey of 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is BZYXMCIGPOLJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c18-15-8-6-14(7-9-15)17-19-16(21-20-17)10-11-22-12-13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 330.84 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8798150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).