3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

C19H19Cl2F3N2OS — CID 145266808

IUPAC3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCC1CCC(Sc2cc(-c3nn(C)c(C(F)(F)F)cc3=O)c(Cl)cc2Cl)CC1
InChIInChI=1S/C19H19Cl2F3N2OS/c1-10-3-5-11(6-4-10)28-16-7-12(13(20)8-14(16)21)18-15(27)9-17(19(22,23)24)26(2)25-18/h7-11H,3-6H2,1-2H3
InChIKeyVZVCFEDRIJHMBD-UHFFFAOYSA-N
MW451.34 g/mol
LogP6.44
Rot. Bonds3

About 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (PubChem CID 145266808) has the molecular formula C19H19Cl2F3N2OS and a molecular weight of 451.34 g/mol. Its IUPAC name is 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
PubChem CID145266808
Molecular FormulaC19H19Cl2F3N2OS
Molecular Weight451.34 g/mol
Exact Mass450.05
IUPAC Name3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCC1CCC(Sc2cc(-c3nn(C)c(C(F)(F)F)cc3=O)c(Cl)cc2Cl)CC1
InChIInChI=1S/C19H19Cl2F3N2OS/c1-10-3-5-11(6-4-10)28-16-7-12(13(20)8-14(16)21)18-15(27)9-17(19(22,23)24)26(2)25-18/h7-11H,3-6H2,1-2H3
InChIKeyVZVCFEDRIJHMBD-UHFFFAOYSA-N
XLogP6.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one 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 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
CID 145266848
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
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
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
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The IUPAC name of 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (CID 145266808) is 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.
What is the SMILES notation for 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The canonical SMILES for 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is CC1CCC(Sc2cc(-c3nn(C)c(C(F)(F)F)cc3=O)c(Cl)cc2Cl)CC1.
What is the InChIKey of 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The InChIKey is VZVCFEDRIJHMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2OS/c1-10-3-5-11(6-4-10)28-16-7-12(13(20)8-14(16)21)18-15(27)9-17(19(22,23)24)26(2)25-18/h7-11H,3-6H2,1-2H3.
What are the key properties of 3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one has a molecular weight of 451.34 g/mol, XLogP of 6.44, 3 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-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is sourced from PubChem (CID 145266808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).