2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile

C17H8F3N5S — CID 168608371

IUPAC2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C17H8F3N5S/c18-17(19,20)12-1-6-16(24-10-12)26-14-4-2-13(3-5-14)25-15(9-23)11(7-21)8-22/h1-6,10,25H
InChIKeyCSYKFHFVPNDFJF-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.49
Rot. Bonds4

About 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608371) has the molecular formula C17H8F3N5S and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608371
Molecular FormulaC17H8F3N5S
Molecular Weight371.35 g/mol
Exact Mass371.05
IUPAC Name2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C17H8F3N5S/c18-17(19,20)12-1-6-16(24-10-12)26-14-4-2-13(3-5-14)25-15(9-23)11(7-21)8-22/h1-6,10,25H
InChIKeyCSYKFHFVPNDFJF-UHFFFAOYSA-N
XLogP4.49
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide
CID 168522034
N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine
CID 63805797
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
CID 55156295
2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608075
2-(4-azidophenyl)sulfanyl-5-(trifluoromethyl)pyridine
CID 169325510
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 102818339
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
CID 114769418
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile (CID 168608371) is 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is CSYKFHFVPNDFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3N5S/c18-17(19,20)12-1-6-16(24-10-12)26-14-4-2-13(3-5-14)25-15(9-23)11(7-21)8-22/h1-6,10,25H.
What are the key properties of 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 371.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).