4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one

C12H13ClN4OS — CID 114437750

IUPAC4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2scnc2C)c(Cl)c1=O
InChIInChI=1S/C12H13ClN4OS/c1-3-4-17-12(18)11(13)9(5-16-17)14-6-10-8(2)15-7-19-10/h3,5,7,14H,1,4,6H2,2H3
InChIKeyBQZPBHLJZOCFOA-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.46
Rot. Bonds5

About 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114437750) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114437750
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2scnc2C)c(Cl)c1=O
InChIInChI=1S/C12H13ClN4OS/c1-3-4-17-12(18)11(13)9(5-16-17)14-6-10-8(2)15-7-19-10/h3,5,7,14H,1,4,6H2,2H3
InChIKeyBQZPBHLJZOCFOA-UHFFFAOYSA-N
XLogP2.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
CID 133290057
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
4-chloro-5-(1,2,4-oxadiazol-3-ylmethylamino)-2-prop-2-enylpyridazin-3-one
CID 106403227
4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106373441
4-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 106048413
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437531
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-bromo-2-[2-(dimethylamino)ethyl]-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
CID 114437744

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114437750) is 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2scnc2C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is BQZPBHLJZOCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-3-4-17-12(18)11(13)9(5-16-17)14-6-10-8(2)15-7-19-10/h3,5,7,14H,1,4,6H2,2H3.
What are the key properties of 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 296.78 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).