methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate

C15H11Cl2F3N2O3S — CID 145266848

IUPACmethyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2F3N2O3S/c1-22-12(15(18,19)20)5-10(23)14(21-22)7-3-11(9(17)4-8(7)16)26-6-13(24)25-2/h3-5H,6H2,1-2H3
InChIKeyGBVCQYAFATYSFC-UHFFFAOYSA-N
MW427.23 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate

methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate (PubChem CID 145266848) has the molecular formula C15H11Cl2F3N2O3S and a molecular weight of 427.23 g/mol. Its IUPAC name is methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
PubChem CID145266848
Molecular FormulaC15H11Cl2F3N2O3S
Molecular Weight427.23 g/mol
Exact Mass425.98
IUPAC Namemethyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2F3N2O3S/c1-22-12(15(18,19)20)5-10(23)14(21-22)7-3-11(9(17)4-8(7)16)26-6-13(24)25-2/h3-5H,6H2,1-2H3
InChIKeyGBVCQYAFATYSFC-UHFFFAOYSA-N
XLogP4.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate with MolForge

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Related Compounds

3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267128
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
CID 145266920
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266808
3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266956
2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145267104
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
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
3-[4-chloro-3-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 162598668
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate (CID 145266848) is methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate is COC(=O)CSc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate?
The InChIKey is GBVCQYAFATYSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O3S/c1-22-12(15(18,19)20)5-10(23)14(21-22)7-3-11(9(17)4-8(7)16)26-6-13(24)25-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate?
methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate has a molecular weight of 427.23 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate is sourced from PubChem (CID 145266848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).