3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

C20H17FN4O2S — CID 7118314

IUPAC3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4cccc(F)c4)nn23)cc1OC
InChIInChI=1S/C20H17FN4O2S/c1-26-16-7-6-14(11-17(16)27-2)20-23-22-18-8-9-19(24-25(18)20)28-12-13-4-3-5-15(21)10-13/h3-11H,12H2,1-2H3
InChIKeyXEEIVXAGLGXFPW-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.24
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7118314) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7118314
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4cccc(F)c4)nn23)cc1OC
InChIInChI=1S/C20H17FN4O2S/c1-26-16-7-6-14(11-17(16)27-2)20-23-22-18-8-9-19(24-25(18)20)28-12-13-4-3-5-15(21)10-13/h3-11H,12H2,1-2H3
InChIKeyXEEIVXAGLGXFPW-UHFFFAOYSA-N
XLogP4.24
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 7118314) is 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(-c2nnc3ccc(SCc4cccc(F)c4)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XEEIVXAGLGXFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-26-16-7-6-14(11-17(16)27-2)20-23-22-18-8-9-19(24-25(18)20)28-12-13-4-3-5-15(21)10-13/h3-11H,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 396.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).