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

C20H15Cl2N7 — CID 143179950

IUPAC4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCc1nnc(Nc2c(Cl)cc(CCC#N)cc2Cl)nc1Nc1ccc(C#N)cc1
InChIInChI=1S/C20H15Cl2N7/c1-12-19(25-15-6-4-13(11-24)5-7-15)27-20(29-28-12)26-18-16(21)9-14(3-2-8-23)10-17(18)22/h4-7,9-10H,2-3H2,1H3,(H2,25,26,27,29)
InChIKeyAVHASZOWILKKRU-UHFFFAOYSA-N
MW424.30 g/mol
LogP5.30
Rot. Bonds6

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

4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 143179950) has the molecular formula C20H15Cl2N7 and a molecular weight of 424.30 g/mol. Its IUPAC name is 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID143179950
Molecular FormulaC20H15Cl2N7
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Name4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESCc1nnc(Nc2c(Cl)cc(CCC#N)cc2Cl)nc1Nc1ccc(C#N)cc1
InChIInChI=1S/C20H15Cl2N7/c1-12-19(25-15-6-4-13(11-24)5-7-15)27-20(29-28-12)26-18-16(21)9-14(3-2-8-23)10-17(18)22/h4-7,9-10H,2-3H2,1H3,(H2,25,26,27,29)
InChIKeyAVHASZOWILKKRU-UHFFFAOYSA-N
XLogP5.30
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile
CID 10323241
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-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 85088554
3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
CID 71030809
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile
CID 88955577
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
CID 84773803

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile (CID 143179950) is 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile is Cc1nnc(Nc2c(Cl)cc(CCC#N)cc2Cl)nc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is AVHASZOWILKKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7/c1-12-19(25-15-6-4-13(11-24)5-7-15)27-20(29-28-12)26-18-16(21)9-14(3-2-8-23)10-17(18)22/h4-7,9-10H,2-3H2,1H3,(H2,25,26,27,29).
What are the key properties of 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile?
4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 424.30 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 143179950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).