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

C14H15N3O2 — CID 106527240

IUPAC4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCCC(OC)c1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N3O2/c1-3-12(18-2)14-16-13(19-17-14)8-10-4-6-11(9-15)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyPZVXKCFQWICNAB-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.63
Rot. Bonds5

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

4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (PubChem CID 106527240) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
PubChem CID106527240
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCCC(OC)c1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N3O2/c1-3-12(18-2)14-16-13(19-17-14)8-10-4-6-11(9-15)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyPZVXKCFQWICNAB-UHFFFAOYSA-N
XLogP2.63
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 106527255
4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 103816129
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
CID 113233887
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527762
4-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106525160
3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116701865
N-ethyl-2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116701643
4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 116701803
4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677275
4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 43048630
2-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
CID 106527254
4-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 116701700

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (CID 106527240) is 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is CCC(OC)c1noc(Cc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The InChIKey is PZVXKCFQWICNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-12(18-2)14-16-13(19-17-14)8-10-4-6-11(9-15)7-5-10/h4-7,12H,3,8H2,1-2H3.
What are the key properties of 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 106527240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).