4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H10BrF3N4OS — CID 114438767

IUPAC4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(Nc1cnn(CC(F)(F)F)c(=O)c1Br)c1nccs1
InChIInChI=1S/C11H10BrF3N4OS/c1-6(9-16-2-3-21-9)18-7-4-17-19(5-11(13,14)15)10(20)8(7)12/h2-4,6,18H,5H2,1H3
InChIKeyKCNDWYRDLXFPLQ-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114438767) has the molecular formula C11H10BrF3N4OS and a molecular weight of 383.19 g/mol. Its IUPAC name is 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114438767
Molecular FormulaC11H10BrF3N4OS
Molecular Weight383.19 g/mol
Exact Mass381.97
IUPAC Name4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(Nc1cnn(CC(F)(F)F)c(=O)c1Br)c1nccs1
InChIInChI=1S/C11H10BrF3N4OS/c1-6(9-16-2-3-21-9)18-7-4-17-19(5-11(13,14)15)10(20)8(7)12/h2-4,6,18H,5H2,1H3
InChIKeyKCNDWYRDLXFPLQ-UHFFFAOYSA-N
XLogP3.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435685
4-bromo-2-methyl-5-[1-(1,3-thiazol-2-yl)propylamino]pyridazin-3-one
CID 113239418
4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433374
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435018
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
5-chloro-2-(cyclobutylmethyl)-4-[1-(1,3-thiazol-2-yl)ethylamino]pyridazin-3-one
CID 114438773
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-bromo-2-(2-methoxyethyl)-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazin-3-one
CID 114438798

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114438767) is 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(Nc1cnn(CC(F)(F)F)c(=O)c1Br)c1nccs1.
What is the InChIKey of 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KCNDWYRDLXFPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4OS/c1-6(9-16-2-3-21-9)18-7-4-17-19(5-11(13,14)15)10(20)8(7)12/h2-4,6,18H,5H2,1H3.
What are the key properties of 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 383.19 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(1,3-thiazol-2-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114438767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).