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

C11H11F3N4O2S — CID 114352707

IUPAC1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nn3c(C(F)(F)F)nnc3s2)CCCC1
InChIInChI=1S/C11H11F3N4O2S/c12-11(13,14)7-15-16-9-18(7)17-6(21-9)5-10(8(19)20)3-1-2-4-10/h1-5H2,(H,19,20)
InChIKeyOQVKHIQTRXVRSE-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.39
Rot. Bonds3

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

1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 114352707) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID114352707
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nn3c(C(F)(F)F)nnc3s2)CCCC1
InChIInChI=1S/C11H11F3N4O2S/c12-11(13,14)7-15-16-9-18(7)17-6(21-9)5-10(8(19)20)3-1-2-4-10/h1-5H2,(H,19,20)
InChIKeyOQVKHIQTRXVRSE-UHFFFAOYSA-N
XLogP2.39
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid (CID 114352707) is 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nn3c(C(F)(F)F)nnc3s2)CCCC1.
What is the InChIKey of 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is OQVKHIQTRXVRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c12-11(13,14)7-15-16-9-18(7)17-6(21-9)5-10(8(19)20)3-1-2-4-10/h1-5H2,(H,19,20).
What are the key properties of 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114352707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).