2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid

C10H9F3N4O2S — CID 114352711

About 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid

2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid (PubChem CID 114352711) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 114352711
• Molecular Formula: C10H9F3N4O2S
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.04
• IUPAC Name: 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)C1CCCC1c1nn2c(C(F)(F)F)nnc2s1
• InChI: InChI=1S/C10H9F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-6(20-9)4-2-1-3-5(4)7(18)19/h4-5H,1-3H2,(H,18,19)
• InChIKey: BEXHZXANSDNIAV-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.27
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid (CID 114352711) is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1c1nn2c(C(F)(F)F)nnc2s1.

What is the InChIKey of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?

The InChIKey is BEXHZXANSDNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-6(20-9)4-2-1-3-5(4)7(18)19/h4-5H,1-3H2,(H,18,19).

What are the key properties of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?

2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114352711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).