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

C17H13N3O2 — CID 46531300

IUPAC2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
SMILESCc1ccc(-c2nc(COc3ccccc3C#N)no2)cc1
InChIInChI=1S/C17H13N3O2/c1-12-6-8-13(9-7-12)17-19-16(20-22-17)11-21-15-5-3-2-4-14(15)10-18/h2-9H,11H2,1H3
InChIKeyWQUONYZDKNSHJB-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.50
Rot. Bonds4

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

2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile (PubChem CID 46531300) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
PubChem CID46531300
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
SMILESCc1ccc(-c2nc(COc3ccccc3C#N)no2)cc1
InChIInChI=1S/C17H13N3O2/c1-12-6-8-13(9-7-12)17-19-16(20-22-17)11-21-15-5-3-2-4-14(15)10-18/h2-9H,11H2,1H3
InChIKeyWQUONYZDKNSHJB-UHFFFAOYSA-N
XLogP3.50
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31438227
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 36506760
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzonitrile
CID 37324478
3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878790
2-[(5-methyl-1,2,4-thiadiazol-3-yl)methoxy]benzonitrile
CID 59957028
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194
5-naphthalen-2-yl-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692396
3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 23205015
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 31681304
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]benzonitrile
CID 2714605
3-[(4-fluoro-2-methylphenoxy)methyl]-5-naphthalen-2-yl-1,2,4-oxadiazole
CID 42692406

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile (CID 46531300) is 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile is Cc1ccc(-c2nc(COc3ccccc3C#N)no2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
The InChIKey is WQUONYZDKNSHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-12-6-8-13(9-7-12)17-19-16(20-22-17)11-21-15-5-3-2-4-14(15)10-18/h2-9H,11H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile?
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 46531300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).