4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile

C19H12BrCl2N7 — CID 10323241

IUPAC4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#CCCc1cc(Cl)c(Nc2nnc(Cl)c(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C19H12BrCl2N7/c20-14-8-12(2-1-7-23)9-15(21)16(14)26-19-27-18(17(22)28-29-19)25-13-5-3-11(10-24)4-6-13/h3-6,8-9H,1-2H2,(H2,25,26,27,29)
InChIKeyIVWHXDCAZBGZMA-UHFFFAOYSA-N
MW489.16 g/mol
LogP5.76
Rot. Bonds6

About 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile

4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 10323241) has the molecular formula C19H12BrCl2N7 and a molecular weight of 489.16 g/mol. Its IUPAC name is 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID10323241
Molecular FormulaC19H12BrCl2N7
Molecular Weight489.16 g/mol
Exact Mass486.97
IUPAC Name4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#CCCc1cc(Cl)c(Nc2nnc(Cl)c(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C19H12BrCl2N7/c20-14-8-12(2-1-7-23)9-15(21)16(14)26-19-27-18(17(22)28-29-19)25-13-5-3-11(10-24)4-6-13/h3-6,8-9H,1-2H2,(H2,25,26,27,29)
InChIKeyIVWHXDCAZBGZMA-UHFFFAOYSA-N
XLogP5.76
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.16
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179950
4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 85088554
4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene
CID 143179984
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile
CID 88955577
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505532
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
CID 71030809
4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
CID 65475719
4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71454313
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile (CID 10323241) is 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile is N#CCCc1cc(Cl)c(Nc2nnc(Cl)c(Nc3ccc(C#N)cc3)n2)c(Br)c1.
What is the InChIKey of 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is IVWHXDCAZBGZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2N7/c20-14-8-12(2-1-7-23)9-15(21)16(14)26-19-27-18(17(22)28-29-19)25-13-5-3-11(10-24)4-6-13/h3-6,8-9H,1-2H2,(H2,25,26,27,29).
What are the key properties of 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 489.16 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 10323241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).