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

C19H16ClN5S — CID 88955577

IUPAC4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1cc(C)c(Sc2nc(Nc3ccc(C#N)cc3)nnc2Cl)c(C)c1
InChIInChI=1S/C19H16ClN5S/c1-11-8-12(2)16(13(3)9-11)26-18-17(20)24-25-19(23-18)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H,22,23,25)
InChIKeyBOVKRGYBLVCYDC-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.22
Rot. Bonds4

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

4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 88955577) has the molecular formula C19H16ClN5S and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID88955577
Molecular FormulaC19H16ClN5S
Molecular Weight381.89 g/mol
Exact Mass381.08
IUPAC Name4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESCc1cc(C)c(Sc2nc(Nc3ccc(C#N)cc3)nnc2Cl)c(C)c1
InChIInChI=1S/C19H16ClN5S/c1-11-8-12(2)16(13(3)9-11)26-18-17(20)24-25-19(23-18)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H,22,23,25)
InChIKeyBOVKRGYBLVCYDC-UHFFFAOYSA-N
XLogP5.22
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 143328505
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
4-[[5-(2,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112963206
4-(2,4-dimethylanilino)benzonitrile
CID 29269980
4-[[4-amino-6-[(2,4,6-trimethylphenyl)diazenyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505525
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
CID 87928146
CID 87928146

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile (CID 88955577) is 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile is Cc1cc(C)c(Sc2nc(Nc3ccc(C#N)cc3)nnc2Cl)c(C)c1.
What is the InChIKey of 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is BOVKRGYBLVCYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S/c1-11-8-12(2)16(13(3)9-11)26-18-17(20)24-25-19(23-18)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H,22,23,25).
What are the key properties of 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile?
4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 381.89 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 88955577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).