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

C18H12N4O2S — CID 666696

IUPAC6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12
InChIInChI=1S/C18H12N4O2S/c1-23-14-9-5-3-7-12(14)16-19-20-18-22(16)21-17(25-18)15-10-11-6-2-4-8-13(11)24-15/h2-10H,1H3
InChIKeyMRMNPBZNWGJQEN-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.27
Rot. Bonds3

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

6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666696) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666696
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12
InChIInChI=1S/C18H12N4O2S/c1-23-14-9-5-3-7-12(14)16-19-20-18-22(16)21-17(25-18)15-10-11-6-2-4-8-13(11)24-15/h2-10H,1H3
InChIKeyMRMNPBZNWGJQEN-UHFFFAOYSA-N
XLogP4.27
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666696) is 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12.
What is the InChIKey of 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MRMNPBZNWGJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c1-23-14-9-5-3-7-12(14)16-19-20-18-22(16)21-17(25-18)15-10-11-6-2-4-8-13(11)24-15/h2-10H,1H3.
What are the key properties of 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 348.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).