2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile

C20H12N6O — CID 168607088

IUPAC2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-c2noc(-c3ccc(NC(C#N)=C(C#N)C#N)cc3)n2)cc1
InChIInChI=1S/C20H12N6O/c1-13-2-4-14(5-3-13)19-25-20(27-26-19)15-6-8-17(9-7-15)24-18(12-23)16(10-21)11-22/h2-9,24H,1H3
InChIKeyZLLNWGAXYJABAZ-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.95
Rot. Bonds4

About 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607088) has the molecular formula C20H12N6O and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607088
Molecular FormulaC20H12N6O
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Name2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-c2noc(-c3ccc(NC(C#N)=C(C#N)C#N)cc3)n2)cc1
InChIInChI=1S/C20H12N6O/c1-13-2-4-14(5-3-13)19-25-20(27-26-19)15-6-8-17(9-7-15)24-18(12-23)16(10-21)11-22/h2-9,24H,1H3
InChIKeyZLLNWGAXYJABAZ-UHFFFAOYSA-N
XLogP3.95
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea
CID 169356713
N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
2,2-dimethyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide
CID 50747877
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608062
2-cyano-N-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 168521112
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
[4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamic acid
CID 21483705
2-cyano-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 168523907
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol
CID 168597643
N-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 39866946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile (CID 168607088) is 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile is Cc1ccc(-c2noc(-c3ccc(NC(C#N)=C(C#N)C#N)cc3)n2)cc1.
What is the InChIKey of 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ZLLNWGAXYJABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O/c1-13-2-4-14(5-3-13)19-25-20(27-26-19)15-6-8-17(9-7-15)24-18(12-23)16(10-21)11-22/h2-9,24H,1H3.
What are the key properties of 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 352.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).