2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one

C19H19Cl2F3N2OS — CID 56976355

IUPAC2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one
SMILESCC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(C=C(Cl)C(F)(F)F)cc1
InChIInChI=1S/C19H19Cl2F3N2OS/c1-11(13-7-5-12(6-8-13)9-15(20)19(22,23)24)28-14-10-25-26(18(2,3)4)17(27)16(14)21/h5-11H,1-4H3
InChIKeyYBOZCLOBAGGJNJ-UHFFFAOYSA-N
MW451.34 g/mol
LogP6.65
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one (PubChem CID 56976355) has the molecular formula C19H19Cl2F3N2OS and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one
PubChem CID56976355
Molecular FormulaC19H19Cl2F3N2OS
Molecular Weight451.34 g/mol
Exact Mass450.05
IUPAC Name2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one
SMILESCC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(C=C(Cl)C(F)(F)F)cc1
InChIInChI=1S/C19H19Cl2F3N2OS/c1-11(13-7-5-12(6-8-13)9-15(20)19(22,23)24)28-14-10-25-26(18(2,3)4)17(27)16(14)21/h5-11H,1-4H3
InChIKeyYBOZCLOBAGGJNJ-UHFFFAOYSA-N
XLogP6.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one (CID 56976355) is 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one is CC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(C=C(Cl)C(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one?
The InChIKey is YBOZCLOBAGGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2OS/c1-11(13-7-5-12(6-8-13)9-15(20)19(22,23)24)28-14-10-25-26(18(2,3)4)17(27)16(14)21/h5-11H,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one has a molecular weight of 451.34 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 56976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).