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

C17H11Cl3N6 — CID 505474

IUPAC4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Cl)cc(Cl)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H11Cl3N6/c1-9-6-11(18)7-13(19)14(9)23-17-25-15(20)24-16(26-17)22-12-4-2-10(8-21)3-5-12/h2-7H,1H3,(H2,22,23,24,25,26)
InChIKeyWOQKLHXIYOTMCU-UHFFFAOYSA-N
MW405.68 g/mol
LogP5.50
Rot. Bonds4

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

4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505474) has the molecular formula C17H11Cl3N6 and a molecular weight of 405.68 g/mol. Its IUPAC name is 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505474
Molecular FormulaC17H11Cl3N6
Molecular Weight405.68 g/mol
Exact Mass404.01
IUPAC Name4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Cl)cc(Cl)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H11Cl3N6/c1-9-6-11(18)7-13(19)14(9)23-17-25-15(20)24-16(26-17)22-12-4-2-10(8-21)3-5-12/h2-7H,1H3,(H2,22,23,24,25,26)
InChIKeyWOQKLHXIYOTMCU-UHFFFAOYSA-N
XLogP5.50
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.68
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
CID 87928146
CID 87928146
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505532
4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
CID 11407680
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
CID 91824285
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
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
2-(4-cyanoanilino)-N-(3,4-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338130

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505474) is 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(Cl)cc(Cl)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is WOQKLHXIYOTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N6/c1-9-6-11(18)7-13(19)14(9)23-17-25-15(20)24-16(26-17)22-12-4-2-10(8-21)3-5-12/h2-7H,1H3,(H2,22,23,24,25,26).
What are the key properties of 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 405.68 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).