methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate

C20H18N4O4S — CID 3237807

IUPACmethyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1
InChIInChI=1S/C20H18N4O4S/c1-3-27-14-6-4-13(5-7-14)19-22-21-17-10-11-18(23-24(17)19)29-12-15-8-9-16(28-15)20(25)26-2/h4-11H,3,12H2,1-2H3
InChIKeyCXIGQZZGXDLOAB-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.86
Rot. Bonds7

About methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 3237807) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID3237807
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Namemethyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1
InChIInChI=1S/C20H18N4O4S/c1-3-27-14-6-4-13(5-7-14)19-22-21-17-10-11-18(23-24(17)19)29-12-15-8-9-16(28-15)20(25)26-2/h4-11H,3,12H2,1-2H3
InChIKeyCXIGQZZGXDLOAB-UHFFFAOYSA-N
XLogP3.86
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate 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 methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate (CID 3237807) is methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate is CCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1.
What is the InChIKey of methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CXIGQZZGXDLOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-3-27-14-6-4-13(5-7-14)19-22-21-17-10-11-18(23-24(17)19)29-12-15-8-9-16(28-15)20(25)26-2/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 3237807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).