6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one

C13H11F3N2OS — CID 82421471

IUPAC6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(CS)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2OS/c1-8-6-12(19)11(7-20)17-18(8)10-4-2-9(3-5-10)13(14,15)16/h2-6,20H,7H2,1H3
InChIKeyMOGUBHZDULHKFH-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.99
Rot. Bonds2

About 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one

6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 82421471) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID82421471
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(CS)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2OS/c1-8-6-12(19)11(7-20)17-18(8)10-4-2-9(3-5-10)13(14,15)16/h2-6,20H,7H2,1H3
InChIKeyMOGUBHZDULHKFH-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 82421448
3-(aminomethyl)-1-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 82421897
3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
3-(aminomethyl)-1-(4-bromophenyl)-6-methylpyridazin-4-one
CID 82419304
3-amino-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 122715031
1-(4-chlorophenyl)-6-methyl-3-(propylaminomethyl)pyridazin-4-one
CID 82422160
5-chloro-3-ethyl-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81255305
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490
3-(aminomethyl)-1-(4-ethoxyphenyl)-6-methylpyridazin-4-one
CID 82420041
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
1-(4-chlorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82422165

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one (CID 82421471) is 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(CS)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is MOGUBHZDULHKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-8-6-12(19)11(7-20)17-18(8)10-4-2-9(3-5-10)13(14,15)16/h2-6,20H,7H2,1H3.
What are the key properties of 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 300.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(sulfanylmethyl)-1-[4-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 82421471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).