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

C17H13Cl2N3S — CID 46871850

IUPAC5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine
SMILESCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13Cl2N3S/c1-2-23-17-20-15(11-3-7-13(18)8-4-11)16(21-22-17)12-5-9-14(19)10-6-12/h3-10H,2H2,1H3
InChIKeyCEDVMLWQKREDLS-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.62
Rot. Bonds4

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

5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine (PubChem CID 46871850) has the molecular formula C17H13Cl2N3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine
PubChem CID46871850
Molecular FormulaC17H13Cl2N3S
Molecular Weight362.29 g/mol
Exact Mass361.02
IUPAC Name5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine
SMILESCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13Cl2N3S/c1-2-23-17-20-15(11-3-7-13(18)8-4-11)16(21-22-17)12-5-9-14(19)10-6-12/h3-10H,2H2,1H3
InChIKeyCEDVMLWQKREDLS-UHFFFAOYSA-N
XLogP5.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.62
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-ethylsulfanyl-1,2,4-triazine?
The IUPAC name of 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine (CID 46871850) is 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine is CCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine?
The InChIKey is CEDVMLWQKREDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3S/c1-2-23-17-20-15(11-3-7-13(18)8-4-11)16(21-22-17)12-5-9-14(19)10-6-12/h3-10H,2H2,1H3.
What are the key properties of 5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine?
5,6-bis(4-chlorophenyl)-3-ethylsulfanyl-1,2,4-triazine has a molecular weight of 362.29 g/mol, XLogP of 5.62, 4 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-ethylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 46871850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).