3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C16H12N4O — CID 104677257

IUPAC3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCc1cnccc1-c1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C16H12N4O/c1-2-12-10-18-7-6-14(12)15-19-16(21-20-15)13-5-3-4-11(8-13)9-17/h3-8,10H,2H2,1H3
InChIKeyPSDSLFWFNVCBDE-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.23
Rot. Bonds3

About 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104677257) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104677257
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCc1cnccc1-c1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C16H12N4O/c1-2-12-10-18-7-6-14(12)15-19-16(21-20-15)13-5-3-4-11(8-13)9-17/h3-8,10H,2H2,1H3
InChIKeyPSDSLFWFNVCBDE-UHFFFAOYSA-N
XLogP3.23
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677263
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677191
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106523489
3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53172620
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 123450923
3-[2-(4-ethyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile
CID 86217266

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104677257) is 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CCc1cnccc1-c1noc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is PSDSLFWFNVCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-2-12-10-18-7-6-14(12)15-19-16(21-20-15)13-5-3-4-11(8-13)9-17/h3-8,10H,2H2,1H3.
What are the key properties of 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104677257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).