5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile

C13H21N3O3S — CID 87023165

IUPAC5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile
SMILESCCCCc1noc(C(C)S(=O)(=O)CCCCC#N)n1
InChIInChI=1S/C13H21N3O3S/c1-3-4-8-12-15-13(19-16-12)11(2)20(17,18)10-7-5-6-9-14/h11H,3-8,10H2,1-2H3
InChIKeyPZNDOZKMKNUQSO-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.58
Rot. Bonds9

About 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile

5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile (PubChem CID 87023165) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile.

Molecular Properties

Compound Name5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile
PubChem CID87023165
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile
SMILESCCCCc1noc(C(C)S(=O)(=O)CCCCC#N)n1
InChIInChI=1S/C13H21N3O3S/c1-3-4-8-12-15-13(19-16-12)11(2)20(17,18)10-7-5-6-9-14/h11H,3-8,10H2,1-2H3
InChIKeyPZNDOZKMKNUQSO-UHFFFAOYSA-N
XLogP2.58
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 87024592
3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 95047743
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]-N-cyclohexyl-N-ethylacetamide
CID 86989654
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 94092484
5-[1-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 47207893
4-(5-methyl-1,2,4-oxadiazol-3-yl)butanenitrile
CID 83872495
2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396
3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 79411932
3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 78876855

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile?
The IUPAC name of 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile (CID 87023165) is 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile.
What is the SMILES notation for 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile?
The canonical SMILES for 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile is CCCCc1noc(C(C)S(=O)(=O)CCCCC#N)n1.
What is the InChIKey of 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile?
The InChIKey is PZNDOZKMKNUQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-4-8-12-15-13(19-16-12)11(2)20(17,18)10-7-5-6-9-14/h11H,3-8,10H2,1-2H3.
What are the key properties of 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile?
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile has a molecular weight of 299.40 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile is sourced from PubChem (CID 87023165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).