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

C10H9F3N4O2S — CID 103551596

IUPAC3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nn3c(C(F)(F)F)nnc3s2)C1
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-6(20-9)4-1-2-5(3-4)7(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyTZSBCYIIFKANHZ-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.17
Rot. Bonds2

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

3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid (PubChem CID 103551596) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
PubChem CID103551596
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nn3c(C(F)(F)F)nnc3s2)C1
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-6(20-9)4-1-2-5(3-4)7(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyTZSBCYIIFKANHZ-UHFFFAOYSA-N
XLogP2.17
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid (CID 103551596) is 3-[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 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(c2nn3c(C(F)(F)F)nnc3s2)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
The InChIKey is TZSBCYIIFKANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-6(20-9)4-1-2-5(3-4)7(18)19/h4-5H,1-3H2,(H,18,19).
What are the key properties of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
3-[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 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).