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

C18H15Cl2N3S — CID 46871851

IUPAC5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine
SMILESCCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15Cl2N3S/c1-2-11-24-18-21-16(12-3-7-14(19)8-4-12)17(22-23-18)13-5-9-15(20)10-6-13/h3-10H,2,11H2,1H3
InChIKeySVRBQSOUHPQVKH-UHFFFAOYSA-N
MW376.31 g/mol
LogP6.01
Rot. Bonds5

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

5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine (PubChem CID 46871851) has the molecular formula C18H15Cl2N3S and a molecular weight of 376.31 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine
PubChem CID46871851
Molecular FormulaC18H15Cl2N3S
Molecular Weight376.31 g/mol
Exact Mass375.04
IUPAC Name5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine
SMILESCCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15Cl2N3S/c1-2-11-24-18-21-16(12-3-7-14(19)8-4-12)17(22-23-18)13-5-9-15(20)10-6-13/h3-10H,2,11H2,1H3
InChIKeySVRBQSOUHPQVKH-UHFFFAOYSA-N
XLogP6.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 56.01
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-propylsulfanyl-1,2,4-triazine?
The IUPAC name of 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine (CID 46871851) is 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine is CCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine?
The InChIKey is SVRBQSOUHPQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3S/c1-2-11-24-18-21-16(12-3-7-14(19)8-4-12)17(22-23-18)13-5-9-15(20)10-6-13/h3-10H,2,11H2,1H3.
What are the key properties of 5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine?
5,6-bis(4-chlorophenyl)-3-propylsulfanyl-1,2,4-triazine has a molecular weight of 376.31 g/mol, XLogP of 6.01, 5 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-propylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 46871851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).