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

C23H20N6O2 — CID 143179990

IUPAC4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCn1nc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C23H20N6O2/c1-4-29-22(30)21(26-19-9-7-17(14-25)8-10-19)27-23(28-29)31-20-15(2)12-18(6-5-11-24)13-16(20)3/h5-10,12-13H,4H2,1-3H3,(H,26,27,28)/b6-5+
InChIKeyCYULOBKMZZBPON-AATRIKPKSA-N
MW412.45 g/mol
LogP4.22
Rot. Bonds6

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

4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 143179990) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID143179990
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCCn1nc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C23H20N6O2/c1-4-29-22(30)21(26-19-9-7-17(14-25)8-10-19)27-23(28-29)31-20-15(2)12-18(6-5-11-24)13-16(20)3/h5-10,12-13H,4H2,1-3H3,(H,26,27,28)/b6-5+
InChIKeyCYULOBKMZZBPON-AATRIKPKSA-N
XLogP4.22
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560002
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
CID 73330609
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile
CID 134817045
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
CID 70695822
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-6-formylpyrimidin-2-yl]amino]benzonitrile
CID 72541792
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[[2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-7H-purin-9-ium-6-yl]amino]benzonitrile
CID 123570196
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]-6-(nitrosomethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123349535

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile (CID 143179990) is 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile is CCn1nc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is CYULOBKMZZBPON-AATRIKPKSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-4-29-22(30)21(26-19-9-7-17(14-25)8-10-19)27-23(28-29)31-20-15(2)12-18(6-5-11-24)13-16(20)3/h5-10,12-13H,4H2,1-3H3,(H,26,27,28)/b6-5+.
What are the key properties of 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 412.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 143179990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).