4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one

C11H15BrF3N3OS — CID 106430875

IUPAC4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCCSC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF3N3OS/c1-2-3-5-18-10(19)9(12)8(7-17-18)16-4-6-20-11(13,14)15/h7,16H,2-6H2,1H3
InChIKeyGAYNIQDAZMCJCF-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.47
Rot. Bonds7

About 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one

4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one (PubChem CID 106430875) has the molecular formula C11H15BrF3N3OS and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
PubChem CID106430875
Molecular FormulaC11H15BrF3N3OS
Molecular Weight374.23 g/mol
Exact Mass373.01
IUPAC Name4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCCSC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF3N3OS/c1-2-3-5-18-10(19)9(12)8(7-17-18)16-4-6-20-11(13,14)15/h7,16H,2-6H2,1H3
InChIKeyGAYNIQDAZMCJCF-UHFFFAOYSA-N
XLogP3.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106338803
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 114441187
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one
CID 114439392
4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438156
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114438893
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one (CID 106430875) is 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one is CCCCn1ncc(NCCSC(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
The InChIKey is GAYNIQDAZMCJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3OS/c1-2-3-5-18-10(19)9(12)8(7-17-18)16-4-6-20-11(13,14)15/h7,16H,2-6H2,1H3.
What are the key properties of 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one has a molecular weight of 374.23 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 106430875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).