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

C11H11F3N4O2S — CID 114391694

IUPAC4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(c2nn3c(C(F)(F)F)nnc3s2)C1
InChIInChI=1S/C11H11F3N4O2S/c1-4-2-5(6(3-4)8(19)20)7-17-18-9(11(12,13)14)15-16-10(18)21-7/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeySHRWJCKYULFASX-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.42
Rot. Bonds2

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

4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid (PubChem CID 114391694) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
PubChem CID114391694
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(c2nn3c(C(F)(F)F)nnc3s2)C1
InChIInChI=1S/C11H11F3N4O2S/c1-4-2-5(6(3-4)8(19)20)7-17-18-9(11(12,13)14)15-16-10(18)21-7/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeySHRWJCKYULFASX-UHFFFAOYSA-N
XLogP2.42
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid (CID 114391694) is 4-methyl-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 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(c2nn3c(C(F)(F)F)nnc3s2)C1.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
The InChIKey is SHRWJCKYULFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-4-2-5(6(3-4)8(19)20)7-17-18-9(11(12,13)14)15-16-10(18)21-7/h4-6H,2-3H2,1H3,(H,19,20).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentane-1-carboxylic acid?
4-methyl-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 320.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 114391694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).