6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11F3N4OS — CID 985640

About 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985640) has the molecular formula C17H11F3N4OS and a molecular weight of 376.36 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 985640
• Molecular Formula: C17H11F3N4OS
• Molecular Weight: 376.36 g/mol
• Exact Mass: 376.06
• IUPAC Name: 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: COc1ccccc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1
• InChI: InChI=1S/C17H11F3N4OS/c1-25-13-8-3-2-7-12(13)15-23-24-14(21-22-16(24)26-15)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3
• InChIKey: AVZAZEGLSLOYLN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.36
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985640) is 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1.

What is the InChIKey of 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is AVZAZEGLSLOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS/c1-25-13-8-3-2-7-12(13)15-23-24-14(21-22-16(24)26-15)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3.

What are the key properties of 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).