3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione

C18H18N4O4S — CID 3244056

IUPAC3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione
SMILESCOc1ccc(-c2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1OC
InChIInChI=1S/C18H18N4O4S/c1-10(23)17(11(2)24)27-16-8-7-15-19-20-18(22(15)21-16)12-5-6-13(25-3)14(9-12)26-4/h5-9,17H,1-4H3
InChIKeyKTZGLGGNOFRLHQ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.45
Rot. Bonds7

About 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione

3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione (PubChem CID 3244056) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione
PubChem CID3244056
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione
SMILESCOc1ccc(-c2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1OC
InChIInChI=1S/C18H18N4O4S/c1-10(23)17(11(2)24)27-16-8-7-15-19-20-18(22(15)21-16)12-5-6-13(25-3)14(9-12)26-4/h5-9,17H,1-4H3
InChIKeyKTZGLGGNOFRLHQ-UHFFFAOYSA-N
XLogP2.45
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione 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

3-(4-Ethoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine
CID 3241878
6-(4-Methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134139965
6-(3,4-Dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 137348600
2-{[3-(3,4-Dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide
CID 3239045
3-(4-Methoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine
CID 3244602
2-((3-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-1-morpholinoethanone
CID 5310107
1-(Azepan-1-yl)-2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)ethanone
CID 5310469
6-Benzylsulfanyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118230
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 9550844
2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 16187616
N-(2-(6-((2-((3,4-dimethoxyphenethyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)-4-methoxybenzamide
CID 16808179
6-(3,4-Dimethoxyphenyl)-3-(ethylthio)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217442

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione?
The IUPAC name of 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione (CID 3244056) is 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione?
The canonical SMILES for 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione is COc1ccc(-c2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1OC.
What is the InChIKey of 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione?
The InChIKey is KTZGLGGNOFRLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-10(23)17(11(2)24)27-16-8-7-15-19-20-18(22(15)21-16)12-5-6-13(25-3)14(9-12)26-4/h5-9,17H,1-4H3.
What are the key properties of 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione?
3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione has a molecular weight of 386.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]pentane-2,4-dione is sourced from PubChem (CID 3244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).