5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine

C16H11Cl2N3S — CID 3053046

IUPAC5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11Cl2N3S/c1-22-16-19-14(10-2-6-12(17)7-3-10)15(20-21-16)11-4-8-13(18)9-5-11/h2-9H,1H3
InChIKeyFQMZGTBMIZKLPL-UHFFFAOYSA-N
MW348.26 g/mol
LogP5.23
Rot. Bonds3

About 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine

5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine (PubChem CID 3053046) has the molecular formula C16H11Cl2N3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine
PubChem CID3053046
Molecular FormulaC16H11Cl2N3S
Molecular Weight348.26 g/mol
Exact Mass347.01
IUPAC Name5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11Cl2N3S/c1-22-16-19-14(10-2-6-12(17)7-3-10)15(20-21-16)11-4-8-13(18)9-5-11/h2-9H,1H3
InChIKeyFQMZGTBMIZKLPL-UHFFFAOYSA-N
XLogP5.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine?
The IUPAC name of 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine (CID 3053046) is 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine is CSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine?
The InChIKey is FQMZGTBMIZKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3S/c1-22-16-19-14(10-2-6-12(17)7-3-10)15(20-21-16)11-4-8-13(18)9-5-11/h2-9H,1H3.
What are the key properties of 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine?
5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine has a molecular weight of 348.26 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 3053046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).