3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H14N4OS2 — CID 7463732

About 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7463732) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 7463732
• Molecular Formula: C17H14N4OS2
• Molecular Weight: 354.46 g/mol
• Exact Mass: 354.06
• IUPAC Name: 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CCOc1ccc(-c2nnc3sc(/C=C/c4cccs4)nn23)cc1
• InChI: InChI=1S/C17H14N4OS2/c1-2-22-13-7-5-12(6-8-13)16-18-19-17-21(16)20-15(24-17)10-9-14-4-3-11-23-14/h3-11H,2H2,1H3/b10-9+
• InChIKey: CSIOROHABSTQQW-MDZDMXLPSA-N
• XLogP: 4.48
• TPSA: 52.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.46
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7463732) is 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nnc3sc(/C=C/c4cccs4)nn23)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is CSIOROHABSTQQW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-2-22-13-7-5-12(6-8-13)16-18-19-17-21(16)20-15(24-17)10-9-14-4-3-11-23-14/h3-11H,2H2,1H3/b10-9+.

What are the key properties of 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7463732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).