2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine

C21H18N6S3 — CID 139071346

IUPAC2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine
SMILESc1ccc(CSc2nc(SCc3ccccn3)nc(SCc3ccccn3)n2)nc1
InChIInChI=1S/C21H18N6S3/c1-4-10-22-16(7-1)13-28-19-25-20(29-14-17-8-2-5-11-23-17)27-21(26-19)30-15-18-9-3-6-12-24-18/h1-12H,13-15H2
InChIKeyUAPIXDONOJCJPQ-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.93
Rot. Bonds9

About 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine

2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine (PubChem CID 139071346) has the molecular formula C21H18N6S3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine
PubChem CID139071346
Molecular FormulaC21H18N6S3
Molecular Weight450.62 g/mol
Exact Mass450.08
IUPAC Name2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine
SMILESc1ccc(CSc2nc(SCc3ccccn3)nc(SCc3ccccn3)n2)nc1
InChIInChI=1S/C21H18N6S3/c1-4-10-22-16(7-1)13-28-19-25-20(29-14-17-8-2-5-11-23-17)27-21(26-19)30-15-18-9-3-6-12-24-18/h1-12H,13-15H2
InChIKeyUAPIXDONOJCJPQ-UHFFFAOYSA-N
XLogP4.93
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine (CID 139071346) is 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine is c1ccc(CSc2nc(SCc3ccccn3)nc(SCc3ccccn3)n2)nc1.
What is the InChIKey of 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine?
The InChIKey is UAPIXDONOJCJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S3/c1-4-10-22-16(7-1)13-28-19-25-20(29-14-17-8-2-5-11-23-17)27-21(26-19)30-15-18-9-3-6-12-24-18/h1-12H,13-15H2.
What are the key properties of 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine?
2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine has a molecular weight of 450.62 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(pyridin-2-ylmethylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 139071346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).