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

C21H16N4OS — CID 97466087

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

3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 97466087) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-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-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 97466087
• Molecular Formula: C21H16N4OS
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.10
• IUPAC Name: 3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: C/C(=C\c1ccccc1)c1nn2c(-c3oc4ccccc4c3C)nnc2s1
• InChI: InChI=1S/C21H16N4OS/c1-13(12-15-8-4-3-5-9-15)20-24-25-19(22-23-21(25)27-20)18-14(2)16-10-6-7-11-17(16)26-18/h3-12H,1-2H3/b13-12+
• InChIKey: IXUAQRNFXSHISN-OUKQBFOZSA-N
• XLogP: 5.47
• 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	372.45
LogP ≤ 5	5.47
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-[(E)-1-phenylprop-1-en-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-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 97466087) is 3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-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-[(E)-1-phenylprop-1-en-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-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C/C(=C\c1ccccc1)c1nn2c(-c3oc4ccccc4c3C)nnc2s1.

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

The InChIKey is IXUAQRNFXSHISN-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-13(12-15-8-4-3-5-9-15)20-24-25-19(22-23-21(25)27-20)18-14(2)16-10-6-7-11-17(16)26-18/h3-12H,1-2H3/b13-12+.

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

3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 372.45 g/mol, XLogP of 5.47, 3 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-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 97466087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).