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

C22H14N4OS — CID 91963032

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

3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91963032) has the molecular formula C22H14N4OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 91963032
• Molecular Formula: C22H14N4OS
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.09
• IUPAC Name: 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1c(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)oc2ccccc12
• InChI: InChI=1S/C22H14N4OS/c1-13-17-8-4-5-9-18(17)27-19(13)20-23-24-22-26(20)25-21(28-22)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3
• InChIKey: DPGNIGQGWWNHBH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 56.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91963032) is 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[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-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)oc2ccccc12.

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

The InChIKey is DPGNIGQGWWNHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4OS/c1-13-17-8-4-5-9-18(17)27-19(13)20-23-24-22-26(20)25-21(28-22)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3.

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

3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.45 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91963032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).