3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C23H22N4O4S — CID 86206629

IUPAC3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc(OCC)c1OCC
InChIInChI=1S/C23H22N4O4S/c1-4-28-17-12-15(13-18(29-5-2)20(17)30-6-3)22-26-27-21(24-25-23(27)32-22)19-11-14-9-7-8-10-16(14)31-19/h7-13H,4-6H2,1-3H3
InChIKeyNNRGYBKXNLTIBK-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.46
Rot. Bonds8

About 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 86206629) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID86206629
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc(OCC)c1OCC
InChIInChI=1S/C23H22N4O4S/c1-4-28-17-12-15(13-18(29-5-2)20(17)30-6-3)22-26-27-21(24-25-23(27)32-22)19-11-14-9-7-8-10-16(14)31-19/h7-13H,4-6H2,1-3H3
InChIKeyNNRGYBKXNLTIBK-UHFFFAOYSA-N
XLogP5.46
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 86206629) is 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1cc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)cc(OCC)c1OCC.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NNRGYBKXNLTIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-28-17-12-15(13-18(29-5-2)20(17)30-6-3)22-26-27-21(24-25-23(27)32-22)19-11-14-9-7-8-10-16(14)31-19/h7-13H,4-6H2,1-3H3.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 450.52 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 86206629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).