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

C23H20N4S — CID 73356847

IUPAC5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine
SMILESCc1ccc(-c2nnc(SCc3ccncc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N4S/c1-16-3-7-19(8-4-16)21-22(20-9-5-17(2)6-10-20)26-27-23(25-21)28-15-18-11-13-24-14-12-18/h3-14H,15H2,1-2H3
InChIKeyXNXAUHYWZKZMDG-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.51
Rot. Bonds5

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

5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine (PubChem CID 73356847) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine
PubChem CID73356847
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC Name5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine
SMILESCc1ccc(-c2nnc(SCc3ccncc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N4S/c1-16-3-7-19(8-4-16)21-22(20-9-5-17(2)6-10-20)26-27-23(25-21)28-15-18-11-13-24-14-12-18/h3-14H,15H2,1-2H3
InChIKeyXNXAUHYWZKZMDG-UHFFFAOYSA-N
XLogP5.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine?
The IUPAC name of 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine (CID 73356847) is 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine?
The canonical SMILES for 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine is Cc1ccc(-c2nnc(SCc3ccncc3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine?
The InChIKey is XNXAUHYWZKZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4S/c1-16-3-7-19(8-4-16)21-22(20-9-5-17(2)6-10-20)26-27-23(25-21)28-15-18-11-13-24-14-12-18/h3-14H,15H2,1-2H3.
What are the key properties of 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine?
5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine has a molecular weight of 384.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazine is sourced from PubChem (CID 73356847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).