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

C21H16N4S — CID 17456470

IUPAC5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine
SMILESc1ccc(-c2nnc(SCc3ccccn3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16N4S/c1-3-9-16(10-4-1)19-20(17-11-5-2-6-12-17)24-25-21(23-19)26-15-18-13-7-8-14-22-18/h1-14H,15H2
InChIKeyDHCTTYKTPQDLKI-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.89
Rot. Bonds5

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

5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine (PubChem CID 17456470) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine.

Molecular Properties

Compound Name5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine
PubChem CID17456470
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine
SMILESc1ccc(-c2nnc(SCc3ccccn3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16N4S/c1-3-9-16(10-4-1)19-20(17-11-5-2-6-12-17)24-25-21(23-19)26-15-18-13-7-8-14-22-18/h1-14H,15H2
InChIKeyDHCTTYKTPQDLKI-UHFFFAOYSA-N
XLogP4.89
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine?
The IUPAC name of 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine (CID 17456470) is 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine.
What is the SMILES notation for 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine?
The canonical SMILES for 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine is c1ccc(-c2nnc(SCc3ccccn3)nc2-c2ccccc2)cc1.
What is the InChIKey of 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine?
The InChIKey is DHCTTYKTPQDLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-3-9-16(10-4-1)19-20(17-11-5-2-6-12-17)24-25-21(23-19)26-15-18-13-7-8-14-22-18/h1-14H,15H2.
What are the key properties of 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine?
5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine has a molecular weight of 356.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazine is sourced from PubChem (CID 17456470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).