3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

C16H13Cl2F3N2OS — CID 145267128

IUPAC3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESC=C(C)CSc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2OS/c1-8(2)7-25-13-4-9(10(17)5-11(13)18)15-12(24)6-14(16(19,20)21)23(3)22-15/h4-6H,1,7H2,2-3H3
InChIKeyZOMCJEIPZWJDGK-UHFFFAOYSA-N
MW409.26 g/mol
LogP5.44
Rot. Bonds4

About 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (PubChem CID 145267128) has the molecular formula C16H13Cl2F3N2OS and a molecular weight of 409.26 g/mol. Its IUPAC name is 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
PubChem CID145267128
Molecular FormulaC16H13Cl2F3N2OS
Molecular Weight409.26 g/mol
Exact Mass408.01
IUPAC Name3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESC=C(C)CSc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2OS/c1-8(2)7-25-13-4-9(10(17)5-11(13)18)15-12(24)6-14(16(19,20)21)23(3)22-15/h4-6H,1,7H2,2-3H3
InChIKeyZOMCJEIPZWJDGK-UHFFFAOYSA-N
XLogP5.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
CID 145266848
3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266808
2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145267104
3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266956
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
CID 145266920
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 162598668
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The IUPAC name of 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (CID 145267128) is 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.
What is the SMILES notation for 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The canonical SMILES for 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is C=C(C)CSc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl.
What is the InChIKey of 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The InChIKey is ZOMCJEIPZWJDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2OS/c1-8(2)7-25-13-4-9(10(17)5-11(13)18)15-12(24)6-14(16(19,20)21)23(3)22-15/h4-6H,1,7H2,2-3H3.
What are the key properties of 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one has a molecular weight of 409.26 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is sourced from PubChem (CID 145267128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).