5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one

C12H15ClF3N3OS — CID 106430881

IUPAC5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
SMILESO=c1c(NCCSC(F)(F)F)c(Cl)cnn1CC1CCC1
InChIInChI=1S/C12H15ClF3N3OS/c13-9-6-18-19(7-8-2-1-3-8)11(20)10(9)17-4-5-21-12(14,15)16/h6,8,17H,1-5,7H2
InChIKeyMYUCEFJZWCRJQG-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.36
Rot. Bonds6

About 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one

5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one (PubChem CID 106430881) has the molecular formula C12H15ClF3N3OS and a molecular weight of 341.79 g/mol. Its IUPAC name is 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
PubChem CID106430881
Molecular FormulaC12H15ClF3N3OS
Molecular Weight341.79 g/mol
Exact Mass341.06
IUPAC Name5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
SMILESO=c1c(NCCSC(F)(F)F)c(Cl)cnn1CC1CCC1
InChIInChI=1S/C12H15ClF3N3OS/c13-9-6-18-19(7-8-2-1-3-8)11(20)10(9)17-4-5-21-12(14,15)16/h6,8,17H,1-5,7H2
InChIKeyMYUCEFJZWCRJQG-UHFFFAOYSA-N
XLogP3.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.36
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

5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440834
5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one
CID 106311185
5-chloro-2-(cyclobutylmethyl)-4-(6-hydroxyhexylamino)pyridazin-3-one
CID 107850449
5-chloro-2-(cyclopropylmethyl)-4-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443243
5-chloro-2-(cyclopropylmethyl)-4-(2-hydroxyethylamino)pyridazin-3-one
CID 114432695
4-(2-aminoethylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444067
5-chloro-2-(cyclobutylmethyl)-4-(4-hydroxypentylamino)pyridazin-3-one
CID 106136748
4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432144
5-chloro-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 106248232
2-[2-[[5-chloro-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]ethoxy]acetamide
CID 106239368
5-chloro-2-(cyclobutylmethyl)-4-[(3-hydroxy-4-methoxybutyl)amino]pyridazin-3-one
CID 106248172
5-chloro-2-(cyclobutylmethyl)-4-(oxan-3-ylmethylamino)pyridazin-3-one
CID 114434443

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
The IUPAC name of 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one (CID 106430881) is 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one is O=c1c(NCCSC(F)(F)F)c(Cl)cnn1CC1CCC1.
What is the InChIKey of 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
The InChIKey is MYUCEFJZWCRJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3OS/c13-9-6-18-19(7-8-2-1-3-8)11(20)10(9)17-4-5-21-12(14,15)16/h6,8,17H,1-5,7H2.
What are the key properties of 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one?
5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one has a molecular weight of 341.79 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 106430881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).