4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H15BrF3N3OS — CID 114442609

IUPAC4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCSCCCCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H15BrF3N3OS/c1-20-5-3-2-4-16-8-6-17-18(7-11(13,14)15)10(19)9(8)12/h6,16H,2-5,7H2,1H3
InChIKeyPEPHWACIAWVCKI-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.12
Rot. Bonds7

About 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114442609) has the molecular formula C11H15BrF3N3OS and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114442609
Molecular FormulaC11H15BrF3N3OS
Molecular Weight374.23 g/mol
Exact Mass373.01
IUPAC Name4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCSCCCCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H15BrF3N3OS/c1-20-5-3-2-4-16-8-6-17-18(7-11(13,14)15)10(19)9(8)12/h6,16H,2-5,7H2,1H3
InChIKeyPEPHWACIAWVCKI-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438289
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435018

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114442609) is 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CSCCCCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is PEPHWACIAWVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3OS/c1-20-5-3-2-4-16-8-6-17-18(7-11(13,14)15)10(19)9(8)12/h6,16H,2-5,7H2,1H3.
What are the key properties of 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 374.23 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114442609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).