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

C17H12N6O — CID 53172620

IUPAC3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCn1nnc2ccc(-c3noc(-c4cccc(C#N)c4)n3)cc21
InChIInChI=1S/C17H12N6O/c1-2-23-15-9-12(6-7-14(15)20-22-23)16-19-17(24-21-16)13-5-3-4-11(8-13)10-18/h3-9H,2H2,1H3
InChIKeyZQVJHSIZDDSDJX-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.04
Rot. Bonds3

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

3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 53172620) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID53172620
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCn1nnc2ccc(-c3noc(-c4cccc(C#N)c4)n3)cc21
InChIInChI=1S/C17H12N6O/c1-2-23-15-9-12(6-7-14(15)20-22-23)16-19-17(24-21-16)13-5-3-4-11(8-13)10-18/h3-9H,2H2,1H3
InChIKeyZQVJHSIZDDSDJX-UHFFFAOYSA-N
XLogP3.04
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 53172620) is 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CCn1nnc2ccc(-c3noc(-c4cccc(C#N)c4)n3)cc21.
What is the InChIKey of 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is ZQVJHSIZDDSDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c1-2-23-15-9-12(6-7-14(15)20-22-23)16-19-17(24-21-16)13-5-3-4-11(8-13)10-18/h3-9H,2H2,1H3.
What are the key properties of 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 316.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 53172620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).