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

C14H15N3OS — CID 106850702

IUPAC4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCSc1ccc(-c2noc(C(C)CCC#N)n2)cc1
InChIInChI=1S/C14H15N3OS/c1-10(4-3-9-15)14-16-13(17-18-14)11-5-7-12(19-2)8-6-11/h5-8,10H,3-4H2,1-2H3
InChIKeyUHNQNIHHPSYQCL-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.87
Rot. Bonds5

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

4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106850702) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106850702
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCSc1ccc(-c2noc(C(C)CCC#N)n2)cc1
InChIInChI=1S/C14H15N3OS/c1-10(4-3-9-15)14-16-13(17-18-14)11-5-7-12(19-2)8-6-11/h5-8,10H,3-4H2,1-2H3
InChIKeyUHNQNIHHPSYQCL-UHFFFAOYSA-N
XLogP3.87
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523542
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525159
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847341
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pentanenitrile
CID 106523647
(1R)-2,2-dimethyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 106847396
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106849937

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106850702) is 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is CSc1ccc(-c2noc(C(C)CCC#N)n2)cc1.
What is the InChIKey of 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is UHNQNIHHPSYQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-10(4-3-9-15)14-16-13(17-18-14)11-5-7-12(19-2)8-6-11/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 273.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is sourced from PubChem (CID 106850702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).