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

C15H15N3O2 — CID 104677117

IUPAC4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2nc(CC3CCOC3)no2)cc1
InChIInChI=1S/C15H15N3O2/c16-9-12-3-1-11(2-4-12)8-15-17-14(18-20-15)7-13-5-6-19-10-13/h1-4,13H,5-8,10H2
InChIKeyOTIDQBQTUONPPK-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.11
Rot. Bonds4

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

4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (PubChem CID 104677117) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
PubChem CID104677117
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2nc(CC3CCOC3)no2)cc1
InChIInChI=1S/C15H15N3O2/c16-9-12-3-1-11(2-4-12)8-15-17-14(18-20-15)7-13-5-6-19-10-13/h1-4,13H,5-8,10H2
InChIKeyOTIDQBQTUONPPK-UHFFFAOYSA-N
XLogP2.11
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526632
N-methyl-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103985851
3-(oxolan-3-ylmethyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 103985671
N-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103985627
3-(oxolan-3-ylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 103985827
1-cyclopropyl-N-methyl-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 113362300
3-ethyl-5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazole
CID 131182892
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527762
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-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
CID 97167867
4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 103985746

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (CID 104677117) is 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is N#Cc1ccc(Cc2nc(CC3CCOC3)no2)cc1.
What is the InChIKey of 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The InChIKey is OTIDQBQTUONPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-9-12-3-1-11(2-4-12)8-15-17-14(18-20-15)7-13-5-6-19-10-13/h1-4,13H,5-8,10H2.
What are the key properties of 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 104677117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).