4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H11ClF3N3OS — CID 114433374

IUPAC4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(Nc1cnn(CC(F)(F)F)c(=O)c1Cl)c1cccs1
InChIInChI=1S/C12H11ClF3N3OS/c1-7(9-3-2-4-21-9)18-8-5-17-19(6-12(14,15)16)11(20)10(8)13/h2-5,7,18H,6H2,1H3
InChIKeyCFCOOZKTPWNXDQ-UHFFFAOYSA-N
MW337.75 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114433374) has the molecular formula C12H11ClF3N3OS and a molecular weight of 337.75 g/mol. Its IUPAC name is 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114433374
Molecular FormulaC12H11ClF3N3OS
Molecular Weight337.75 g/mol
Exact Mass337.03
IUPAC Name4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(Nc1cnn(CC(F)(F)F)c(=O)c1Cl)c1cccs1
InChIInChI=1S/C12H11ClF3N3OS/c1-7(9-3-2-4-21-9)18-8-5-17-19(6-12(14,15)16)11(20)10(8)13/h2-5,7,18H,6H2,1H3
InChIKeyCFCOOZKTPWNXDQ-UHFFFAOYSA-N
XLogP3.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433376
4-chloro-2-phenyl-5-[[(1S)-1-thiophen-2-ylethyl]amino]pyridazin-3-one
CID 9109290
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436419
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439421
5-(1-aminobutan-2-ylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445661
4-chloro-2-methyl-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]pyridazin-3-one
CID 114417786
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438629

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114433374) is 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(Nc1cnn(CC(F)(F)F)c(=O)c1Cl)c1cccs1.
What is the InChIKey of 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is CFCOOZKTPWNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3OS/c1-7(9-3-2-4-21-9)18-8-5-17-19(6-12(14,15)16)11(20)10(8)13/h2-5,7,18H,6H2,1H3.
What are the key properties of 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 337.75 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114433374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).