4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile

C19H10ClF2N7 — CID 85088554

IUPAC4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#CC=Cc1cc(F)c(Nc2nnc(Cl)c(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C19H10ClF2N7/c20-17-18(25-13-5-3-11(10-24)4-6-13)27-19(29-28-17)26-16-14(21)8-12(2-1-7-23)9-15(16)22/h1-6,8-9H,(H2,25,26,27,29)
InChIKeyBYZWXEPKMGAJGK-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.70
Rot. Bonds5

About 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile

4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 85088554) has the molecular formula C19H10ClF2N7 and a molecular weight of 409.79 g/mol. Its IUPAC name is 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID85088554
Molecular FormulaC19H10ClF2N7
Molecular Weight409.79 g/mol
Exact Mass409.07
IUPAC Name4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#CC=Cc1cc(F)c(Nc2nnc(Cl)c(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C19H10ClF2N7/c20-17-18(25-13-5-3-11(10-24)4-6-13)27-19(29-28-17)26-16-14(21)8-12(2-1-7-23)9-15(16)22/h1-6,8-9H,(H2,25,26,27,29)
InChIKeyBYZWXEPKMGAJGK-UHFFFAOYSA-N
XLogP4.70
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.70
H-Bond Donors ≤ 52
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-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560002
4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile
CID 10323241
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
CID 155924477
4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile
CID 134167169
4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
CID 11407680
4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
CID 123570196
3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
CID 76559990
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile (CID 85088554) is 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile is N#CC=Cc1cc(F)c(Nc2nnc(Cl)c(Nc3ccc(C#N)cc3)n2)c(F)c1.
What is the InChIKey of 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is BYZWXEPKMGAJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF2N7/c20-17-18(25-13-5-3-11(10-24)4-6-13)27-19(29-28-17)26-16-14(21)8-12(2-1-7-23)9-15(16)22/h1-6,8-9H,(H2,25,26,27,29).
What are the key properties of 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 409.79 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 85088554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).