5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

C12H9F3N2O2S — CID 82421448

IUPAC5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1cc(O)c(CS)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-1-3-8(4-2-7)17-11(19)5-10(18)9(6-20)16-17/h1-5,18,20H,6H2
InChIKeyYKUORSJDZFYMJS-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.39
Rot. Bonds2

About 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 82421448) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID82421448
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1cc(O)c(CS)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-1-3-8(4-2-7)17-11(19)5-10(18)9(6-20)16-17/h1-5,18,20H,6H2
InChIKeyYKUORSJDZFYMJS-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one
CID 82421471
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409
2-(2,4-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419188
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420509
2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
CID 82420912
6-(aminomethyl)-2-(3-fluorophenyl)-5-hydroxypyridazin-3-one
CID 82421930
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 108798228
6-[(cyclopropylamino)methyl]-2-(4-ethylphenyl)-5-hydroxypyridazin-3-one
CID 82421061
1-(4-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82421819
5-chloro-3-ethyl-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81255305
2-(4-fluorophenyl)-6-(hydroxymethyl)-5-methylpyridazin-3-one
CID 118914991
4-hydroxy-1-(4-hydroxyphenyl)-5-(trifluoromethyl)pyridin-2-one
CID 123601037

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 82421448) is 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is O=c1cc(O)c(CS)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is YKUORSJDZFYMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-1-3-8(4-2-7)17-11(19)5-10(18)9(6-20)16-17/h1-5,18,20H,6H2.
What are the key properties of 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 302.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 82421448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).