2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile

C19H11N7 — CID 168610035

IUPAC2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIInChI=1S/C19H11N7/c20-10-15(11-21)18(12-22)24-16-6-8-17(9-7-16)26-19(13-23-25-26)14-4-2-1-3-5-14/h1-9,13,24H
InChIKeyHNLHFHNRJUEFOI-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.17
Rot. Bonds4

About 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610035) has the molecular formula C19H11N7 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610035
Molecular FormulaC19H11N7
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIInChI=1S/C19H11N7/c20-10-15(11-21)18(12-22)24-16-6-8-17(9-7-16)26-19(13-23-25-26)14-4-2-1-3-5-14/h1-9,13,24H
InChIKeyHNLHFHNRJUEFOI-UHFFFAOYSA-N
XLogP3.17
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.17
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

2-cyano-N-[4-(5-phenyltriazol-1-yl)phenyl]acetamide
CID 168523626
[4-(5-phenyltriazol-1-yl)phenyl]thiourea
CID 169359407
(1Z)-2-amino-2-imino-N-[4-(5-phenyltriazol-1-yl)anilino]ethanimidoyl cyanide
CID 172979594
N-[4-(5-phenyltriazol-1-yl)phenyl]furan-2-carboxamide
CID 5184795
4-ethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4607440
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
N'-hydroxy-N-[4-(3-phenyltriazol-4-yl)phenyl]octanediamide
CID 24881464
2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609780
4-(3-phenyltriazol-4-yl)aniline
CID 53485501
N-(4-chlorophenyl)-4-[5-(4-methylphenyl)triazol-1-yl]benzamide
CID 16652238
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(5-phenyltriazol-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645028

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168610035) is 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-n2nncc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is HNLHFHNRJUEFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N7/c20-10-15(11-21)18(12-22)24-16-6-8-17(9-7-16)26-19(13-23-25-26)14-4-2-1-3-5-14/h1-9,13,24H.
What are the key properties of 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 337.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).