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

C21H20N6OS3 — CID 139067885

IUPAC2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate
SMILESO.c1cc(CSc2nc(SCc3ccncc3)nc(SCc3ccncc3)n2)ccn1
InChIInChI=1S/C21H18N6S3.H2O/c1-7-22-8-2-16(1)13-28-19-25-20(29-14-17-3-9-23-10-4-17)27-21(26-19)30-15-18-5-11-24-12-6-18;/h1-12H,13-15H2;1H2
InChIKeyWMEBZTKANRIGKP-UHFFFAOYSA-N
MW468.63 g/mol
LogP4.11
Rot. Bonds9

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

2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate (PubChem CID 139067885) has the molecular formula C21H20N6OS3 and a molecular weight of 468.63 g/mol. Its IUPAC name is 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate.

Molecular Properties

Compound Name2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate
PubChem CID139067885
Molecular FormulaC21H20N6OS3
Molecular Weight468.63 g/mol
Exact Mass468.09
IUPAC Name2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate
SMILESO.c1cc(CSc2nc(SCc3ccncc3)nc(SCc3ccncc3)n2)ccn1
InChIInChI=1S/C21H18N6S3.H2O/c1-7-22-8-2-16(1)13-28-19-25-20(29-14-17-3-9-23-10-4-17)27-21(26-19)30-15-18-5-11-24-12-6-18;/h1-12H,13-15H2;1H2
InChIKeyWMEBZTKANRIGKP-UHFFFAOYSA-N
XLogP4.11
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(pyridin-4-ylmethylsulfanyl)pyrimidine
CID 13232441
4-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 17288751
2-(pyridin-4-ylmethylsulfanyl)aniline
CID 12618215
5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 16772623
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
N-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-amine
CID 119103715
4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 6458308
4-(pyridin-4-ylsulfanylmethyl)aniline
CID 18005148
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
4,6-dimethyl-2-(2-pyridin-4-ylethylsulfanyl)pyrimidine;hydron;chloride
CID 652517
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
ethane;4-ethylpyridine
CID 142005045

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate?
The IUPAC name of 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate (CID 139067885) is 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate.
What is the SMILES notation for 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate?
The canonical SMILES for 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate is O.c1cc(CSc2nc(SCc3ccncc3)nc(SCc3ccncc3)n2)ccn1.
What is the InChIKey of 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate?
The InChIKey is WMEBZTKANRIGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S3.H2O/c1-7-22-8-2-16(1)13-28-19-25-20(29-14-17-3-9-23-10-4-17)27-21(26-19)30-15-18-5-11-24-12-6-18;/h1-12H,13-15H2;1H2.
What are the key properties of 2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate?
2,4,6-tris(pyridin-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate has a molecular weight of 468.63 g/mol, XLogP of 4.11, 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-4-ylmethylsulfanyl)-1,3,5-triazine;hydrate is sourced from PubChem (CID 139067885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).