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

C9H9F3N4O2S — CID 114352704

IUPAC3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H9F3N4O2S/c1-4(3-6(17)18)2-5-15-16-7(9(10,11)12)13-14-8(16)19-5/h4H,2-3H2,1H3,(H,17,18)
InChIKeyIKQTXMMZNLIIDA-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.86
Rot. Bonds4

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

3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid (PubChem CID 114352704) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid
PubChem CID114352704
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Name3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H9F3N4O2S/c1-4(3-6(17)18)2-5-15-16-7(9(10,11)12)13-14-8(16)19-5/h4H,2-3H2,1H3,(H,17,18)
InChIKeyIKQTXMMZNLIIDA-UHFFFAOYSA-N
XLogP1.86
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid (CID 114352704) is 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid is CC(CC(=O)O)Cc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
The InChIKey is IKQTXMMZNLIIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c1-4(3-6(17)18)2-5-15-16-7(9(10,11)12)13-14-8(16)19-5/h4H,2-3H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid is sourced from PubChem (CID 114352704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).