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

C20H13ClN4OS — CID 97466078

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

6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 97466078) has the molecular formula C20H13ClN4OS and a molecular weight of 392.87 g/mol. Its IUPAC name is 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 97466078
• Molecular Formula: C20H13ClN4OS
• Molecular Weight: 392.87 g/mol
• Exact Mass: 392.05
• IUPAC Name: 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1c(-c2nnc3sc(/C=C/c4ccccc4Cl)nn23)oc2ccccc12
• InChI: InChI=1S/C20H13ClN4OS/c1-12-14-7-3-5-9-16(14)26-18(12)19-22-23-20-25(19)24-17(27-20)11-10-13-6-2-4-8-15(13)21/h2-11H,1H3/b11-10+
• InChIKey: WWMQUJONPIXFRZ-ZHACJKMWSA-N
• XLogP: 5.73
• TPSA: 56.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 97466078) is 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(/C=C/c4ccccc4Cl)nn23)oc2ccccc12.

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

The InChIKey is WWMQUJONPIXFRZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H13ClN4OS/c1-12-14-7-3-5-9-16(14)26-18(12)19-22-23-20-25(19)24-17(27-20)11-10-13-6-2-4-8-15(13)21/h2-11H,1H3/b11-10+.

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

6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 392.87 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 97466078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).