4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one

C12H16ClN3OS — CID 106430052

IUPAC4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
SMILESC=CCSCCNc1cnn(CC=C)c(=O)c1Cl
InChIInChI=1S/C12H16ClN3OS/c1-3-6-16-12(17)11(13)10(9-15-16)14-5-8-18-7-4-2/h3-4,9,14H,1-2,5-8H2
InChIKeyZNJBZXYPOZAVEP-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.41
Rot. Bonds8

About 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one

4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one (PubChem CID 106430052) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
PubChem CID106430052
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
SMILESC=CCSCCNc1cnn(CC=C)c(=O)c1Cl
InChIInChI=1S/C12H16ClN3OS/c1-3-6-16-12(17)11(13)10(9-15-16)14-5-8-18-7-4-2/h3-4,9,14H,1-2,5-8H2
InChIKeyZNJBZXYPOZAVEP-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093
4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
CID 114435540
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 106048413
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-5-[2-(3-methylcyclohexyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114438509

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one (CID 106430052) is 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one is C=CCSCCNc1cnn(CC=C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one?
The InChIKey is ZNJBZXYPOZAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-3-6-16-12(17)11(13)10(9-15-16)14-5-8-18-7-4-2/h3-4,9,14H,1-2,5-8H2.
What are the key properties of 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one has a molecular weight of 285.80 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one is sourced from PubChem (CID 106430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).