4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one

C13H22ClN3O2S — CID 115744738

IUPAC4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESCCSCCC(C)Nc1cnn(CCOC)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O2S/c1-4-20-8-5-10(2)16-11-9-15-17(6-7-19-3)13(18)12(11)14/h9-10,16H,4-8H2,1-3H3
InChIKeyMCWOBBWTERHODQ-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.49
Rot. Bonds9

About 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one

4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 115744738) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID115744738
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESCCSCCC(C)Nc1cnn(CCOC)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O2S/c1-4-20-8-5-10(2)16-11-9-15-17(6-7-19-3)13(18)12(11)14/h9-10,16H,4-8H2,1-3H3
InChIKeyMCWOBBWTERHODQ-UHFFFAOYSA-N
XLogP2.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(hexan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436918
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114443381
methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115657305
4-chloro-2-(2-methoxyethyl)-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 115619375
2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114442233
methyl 2-[[5-chloro-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoate
CID 114436175
4-chloro-5-(5-methylhexan-2-ylamino)-2-propylpyridazin-3-one
CID 114438256
4-chloro-2-(2-methoxyethyl)-5-(4-methylpentylamino)pyridazin-3-one
CID 115579123
4-chloro-5-(3-hydroxybutylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 113236537
methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442957
4-chloro-5-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106350765

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one (CID 115744738) is 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one is CCSCCC(C)Nc1cnn(CCOC)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is MCWOBBWTERHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-4-20-8-5-10(2)16-11-9-15-17(6-7-19-3)13(18)12(11)14/h9-10,16H,4-8H2,1-3H3.
What are the key properties of 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 319.86 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 115744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).