4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

C20H20N6S — CID 505449

IUPAC4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCSc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(C)cc(C)cc2C)n1
InChIInChI=1S/C20H20N6S/c1-12-9-13(2)17(14(3)10-12)23-19-24-18(25-20(26-19)27-4)22-16-7-5-15(11-21)6-8-16/h5-10H,1-4H3,(H2,22,23,24,25,26)
InChIKeyKRKRYBDQCQAPQD-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.88
Rot. Bonds5

About 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505449) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505449
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCSc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(C)cc(C)cc2C)n1
InChIInChI=1S/C20H20N6S/c1-12-9-13(2)17(14(3)10-12)23-19-24-18(25-20(26-19)27-4)22-16-7-5-15(11-21)6-8-16/h5-10H,1-4H3,(H2,22,23,24,25,26)
InChIKeyKRKRYBDQCQAPQD-UHFFFAOYSA-N
XLogP4.88
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505449) is 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is CSc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(C)cc(C)cc2C)n1.
What is the InChIKey of 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is KRKRYBDQCQAPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c1-12-9-13(2)17(14(3)10-12)23-19-24-18(25-20(26-19)27-4)22-16-7-5-15(11-21)6-8-16/h5-10H,1-4H3,(H2,22,23,24,25,26).
What are the key properties of 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 376.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).