5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile

C9H8F3N3S — CID 84599313

IUPAC5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile
SMILESCc1nnc(SCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C9H8F3N3S/c1-5-6(2)14-15-8(7(5)3-13)16-4-9(10,11)12/h4H2,1-2H3
InChIKeyGLQTURCMCPIUAU-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.62
Rot. Bonds2

About 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile

5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile (PubChem CID 84599313) has the molecular formula C9H8F3N3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile
PubChem CID84599313
Molecular FormulaC9H8F3N3S
Molecular Weight247.24 g/mol
Exact Mass247.04
IUPAC Name5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile
SMILESCc1nnc(SCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C9H8F3N3S/c1-5-6(2)14-15-8(7(5)3-13)16-4-9(10,11)12/h4H2,1-2H3
InChIKeyGLQTURCMCPIUAU-UHFFFAOYSA-N
XLogP2.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile (CID 84599313) is 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile is Cc1nnc(SCC(F)(F)F)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile?
The InChIKey is GLQTURCMCPIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c1-5-6(2)14-15-8(7(5)3-13)16-4-9(10,11)12/h4H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile has a molecular weight of 247.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2,2,2-trifluoroethylsulfanyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 84599313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).