4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one

C12H16BrN3OS — CID 114187896

IUPAC4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one
SMILESC#CCSCCNc1cnn(CCC)c(=O)c1Br
InChIInChI=1S/C12H16BrN3OS/c1-3-6-16-12(17)11(13)10(9-15-16)14-5-8-18-7-4-2/h2,9,14H,3,5-8H2,1H3
InChIKeyFUKWQROMJKALJD-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.19
Rot. Bonds7

About 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one

4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one (PubChem CID 114187896) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one
PubChem CID114187896
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one
SMILESC#CCSCCNc1cnn(CCC)c(=O)c1Br
InChIInChI=1S/C12H16BrN3OS/c1-3-6-16-12(17)11(13)10(9-15-16)14-5-8-18-7-4-2/h2,9,14H,3,5-8H2,1H3
InChIKeyFUKWQROMJKALJD-UHFFFAOYSA-N
XLogP2.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
CID 106049014
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
N-[2-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 114442437
4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
CID 114442028
4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one (CID 114187896) is 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one is C#CCSCCNc1cnn(CCC)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one?
The InChIKey is FUKWQROMJKALJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-3-6-16-12(17)11(13)10(9-15-16)14-5-8-18-7-4-2/h2,9,14H,3,5-8H2,1H3.
What are the key properties of 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one?
4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one has a molecular weight of 330.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one is sourced from PubChem (CID 114187896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).