2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one

C12H15ClN4OS — CID 114396336

IUPAC2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CCc2nc(CCl)cs2)c(=O)c1
InChIInChI=1S/C12H15ClN4OS/c1-16(2)10-5-12(18)17(14-7-10)4-3-11-15-9(6-13)8-19-11/h5,7-8H,3-4,6H2,1-2H3
InChIKeyKCGDJTVBNAZWHL-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one

2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 114396336) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID114396336
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CCc2nc(CCl)cs2)c(=O)c1
InChIInChI=1S/C12H15ClN4OS/c1-16(2)10-5-12(18)17(14-7-10)4-3-11-15-9(6-13)8-19-11/h5,7-8H,3-4,6H2,1-2H3
InChIKeyKCGDJTVBNAZWHL-UHFFFAOYSA-N
XLogP1.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396340
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
CID 63801214
2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396887
2-[2-(5-amino-2-oxo-1-pyridinyl)ethyl]-5-(dimethylamino)pyridazin-3-one
CID 114393487
5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)pyridazin-3-one
CID 28871573
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylimidazolidine-2,4-dione
CID 43138467
3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310390
2-[(4-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396882
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 55038801
2-(3-chloro-2-methylpropyl)-5-(dimethylamino)pyridazin-3-one
CID 114394227
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
CID 63769730
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one (CID 114396336) is 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(CCc2nc(CCl)cs2)c(=O)c1.
What is the InChIKey of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is KCGDJTVBNAZWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-16(2)10-5-12(18)17(14-7-10)4-3-11-15-9(6-13)8-19-11/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 298.80 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 114396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).