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

C18H17Cl2F3N2OS — CID 57099041

IUPAC2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(C=C(Cl)C(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C18H17Cl2F3N2OS/c1-17(2,3)25-16(26)15(20)13(9-24-25)27-10-12-6-4-11(5-7-12)8-14(19)18(21,22)23/h4-9H,10H2,1-3H3
InChIKeyNZVHYYCGAGETPU-UHFFFAOYSA-N
MW437.31 g/mol
LogP6.09
Rot. Bonds4

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

2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 57099041) has the molecular formula C18H17Cl2F3N2OS and a molecular weight of 437.31 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID57099041
Molecular FormulaC18H17Cl2F3N2OS
Molecular Weight437.31 g/mol
Exact Mass436.04
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(C=C(Cl)C(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C18H17Cl2F3N2OS/c1-17(2,3)25-16(26)15(20)13(9-24-25)27-10-12-6-4-11(5-7-12)8-14(19)18(21,22)23/h4-9H,10H2,1-3H3
InChIKeyNZVHYYCGAGETPU-UHFFFAOYSA-N
XLogP6.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.31
LogP ≤ 56.09
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-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one (CID 57099041) is 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2ccc(C=C(Cl)C(F)(F)F)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is NZVHYYCGAGETPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2OS/c1-17(2,3)25-16(26)15(20)13(9-24-25)27-10-12-6-4-11(5-7-12)8-14(19)18(21,22)23/h4-9H,10H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 437.31 g/mol, XLogP of 6.09, 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-[[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 57099041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).