4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile

C23H21N7O — CID 76560002

IUPAC4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCn1nc(Nc2c(C)cc(C=CC#N)cc2C)nc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C23H21N7O/c1-4-30-22(31)21(26-19-9-7-17(14-25)8-10-19)28-23(29-30)27-20-15(2)12-18(6-5-11-24)13-16(20)3/h5-10,12-13H,4H2,1-3H3,(H2,26,27,28,29)
InChIKeyFAVGEEVZFCDKDA-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.17
Rot. Bonds6

About 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile

4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 76560002) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID76560002
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCn1nc(Nc2c(C)cc(C=CC#N)cc2C)nc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C23H21N7O/c1-4-30-22(31)21(26-19-9-7-17(14-25)8-10-19)28-23(29-30)27-20-15(2)12-18(6-5-11-24)13-16(20)3/h5-10,12-13H,4H2,1-3H3,(H2,26,27,28,29)
InChIKeyFAVGEEVZFCDKDA-UHFFFAOYSA-N
XLogP4.17
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000
4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
CID 123570196
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 76590317
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71736124
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]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile (CID 76560002) is 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile is CCn1nc(Nc2c(C)cc(C=CC#N)cc2C)nc(Nc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is FAVGEEVZFCDKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-4-30-22(31)21(26-19-9-7-17(14-25)8-10-19)28-23(29-30)27-20-15(2)12-18(6-5-11-24)13-16(20)3/h5-10,12-13H,4H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 411.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 76560002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).