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

C23H16N4O2S — CID 91963070

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

3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91963070) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 91963070
• Molecular Formula: C23H16N4O2S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.10
• IUPAC Name: 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1c(-c2nnc3sc(COc4cccc5ccccc45)nn23)oc2ccccc12
• InChI: InChI=1S/C23H16N4O2S/c1-14-16-9-4-5-11-19(16)29-21(14)22-24-25-23-27(22)26-20(30-23)13-28-18-12-6-8-15-7-2-3-10-17(15)18/h2-12H,13H2,1H3
• InChIKey: NHUGGBRAHWQMLD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91963070) is 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(COc4cccc5ccccc45)nn23)oc2ccccc12.

What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is NHUGGBRAHWQMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S/c1-14-16-9-4-5-11-19(16)29-21(14)22-24-25-23-27(22)26-20(30-23)13-28-18-12-6-8-15-7-2-3-10-17(15)18/h2-12H,13H2,1H3.

What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 412.47 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91963070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).