2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile

C22H11N7O2 — CID 168609500

IUPAC2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc2cc(-n3ncc(-c4ccccc4)n3)c(=O)oc2c1
InChIInChI=1S/C22H11N7O2/c23-10-16(11-24)18(12-25)27-17-7-6-15-8-20(22(30)31-21(15)9-17)29-26-13-19(28-29)14-4-2-1-3-5-14/h1-9,13,27H
InChIKeyDECIWQQXYJBKFA-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.28
Rot. Bonds4

About 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609500) has the molecular formula C22H11N7O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168609500
Molecular FormulaC22H11N7O2
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc2cc(-n3ncc(-c4ccccc4)n3)c(=O)oc2c1
InChIInChI=1S/C22H11N7O2/c23-10-16(11-24)18(12-25)27-17-7-6-15-8-20(22(30)31-21(15)9-17)29-26-13-19(28-29)14-4-2-1-3-5-14/h1-9,13,27H
InChIKeyDECIWQQXYJBKFA-UHFFFAOYSA-N
XLogP3.28
TPSA144.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609499
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]thiourea
CID 169358901
methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
CID 168608931
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 4298735
7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168609279
2,2-dimethyl-5-[[[2-oxo-3-(3-phenyl-1,2,4-triazol-1-yl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
CID 168539808
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607856
2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607400
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
CID 169360501
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168609500) is 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc2cc(-n3ncc(-c4ccccc4)n3)c(=O)oc2c1.
What is the InChIKey of 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is DECIWQQXYJBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N7O2/c23-10-16(11-24)18(12-25)27-17-7-6-15-8-20(22(30)31-21(15)9-17)29-26-13-19(28-29)14-4-2-1-3-5-14/h1-9,13,27H.
What are the key properties of 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 405.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-3-(4-phenyltriazol-2-yl)chromen-7-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).