3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H16N6OS — CID 1234054

About 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234054) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 1234054
• Molecular Formula: C19H16N6OS
• Molecular Weight: 376.45 g/mol
• Exact Mass: 376.11
• IUPAC Name: 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CCOc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
• InChI: InChI=1S/C19H16N6OS/c1-2-26-14-9-7-13(8-10-14)18-23-25-17(21-22-19(25)27-18)11-24-12-20-15-5-3-4-6-16(15)24/h3-10,12H,2,11H2,1H3
• InChIKey: ZZVRSRIAMYJCBB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 70.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.45
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234054) is 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

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

The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1.

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

The InChIKey is ZZVRSRIAMYJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-2-26-14-9-7-13(8-10-14)18-23-25-17(21-22-19(25)27-18)11-24-12-20-15-5-3-4-6-16(15)24/h3-10,12H,2,11H2,1H3.

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

3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzimidazol-1-ylmethyl)-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).