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

C9H9F3N4O2S — CID 103499807

IUPAC2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid
SMILESCC(C(=O)O)C(C)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H9F3N4O2S/c1-3(4(2)6(17)18)5-15-16-7(9(10,11)12)13-14-8(16)19-5/h3-4H,1-2H3,(H,17,18)
InChIKeyKNONTVRSWFPURG-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.03
Rot. Bonds3

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

2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid (PubChem CID 103499807) has the molecular formula C9H9F3N4O2S and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid
PubChem CID103499807
Molecular FormulaC9H9F3N4O2S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Name2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid
SMILESCC(C(=O)O)C(C)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H9F3N4O2S/c1-3(4(2)6(17)18)5-15-16-7(9(10,11)12)13-14-8(16)19-5/h3-4H,1-2H3,(H,17,18)
InChIKeyKNONTVRSWFPURG-UHFFFAOYSA-N
XLogP2.03
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
The IUPAC name of 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid (CID 103499807) is 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid is CC(C(=O)O)C(C)c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
The InChIKey is KNONTVRSWFPURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S/c1-3(4(2)6(17)18)5-15-16-7(9(10,11)12)13-14-8(16)19-5/h3-4H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid?
2-methyl-3-[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 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanoic acid is sourced from PubChem (CID 103499807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).