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

C11H13F3N4O2S — CID 114352703

IUPAC2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nn2c(C(F)(F)F)nnc2s1)C(=O)O
InChIInChI=1S/C11H13F3N4O2S/c1-3-10(4-2,8(19)20)5-6-17-18-7(11(12,13)14)15-16-9(18)21-6/h3-5H2,1-2H3,(H,19,20)
InChIKeyZJYBOUZKPPFQCM-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.64
Rot. Bonds5

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

2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid (PubChem CID 114352703) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid
PubChem CID114352703
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Name2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nn2c(C(F)(F)F)nnc2s1)C(=O)O
InChIInChI=1S/C11H13F3N4O2S/c1-3-10(4-2,8(19)20)5-6-17-18-7(11(12,13)14)15-16-9(18)21-6/h3-5H2,1-2H3,(H,19,20)
InChIKeyZJYBOUZKPPFQCM-UHFFFAOYSA-N
XLogP2.64
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid (CID 114352703) is 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid is CCC(CC)(Cc1nn2c(C(F)(F)F)nnc2s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid?
The InChIKey is ZJYBOUZKPPFQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c1-3-10(4-2,8(19)20)5-6-17-18-7(11(12,13)14)15-16-9(18)21-6/h3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid?
2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid has a molecular weight of 322.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butanoic acid is sourced from PubChem (CID 114352703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).