2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid

C7H7F3N2O2S — CID 107306332

IUPAC2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H7F3N2O2S/c1-2-3(5(13)14)4-11-6(12-15-4)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyKAFVDMSFRGMLOH-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.14
Rot. Bonds3

About 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid

2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid (PubChem CID 107306332) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid
PubChem CID107306332
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H7F3N2O2S/c1-2-3(5(13)14)4-11-6(12-15-4)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyKAFVDMSFRGMLOH-UHFFFAOYSA-N
XLogP2.14
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid (CID 107306332) is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid is CCC(C(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid?
The InChIKey is KAFVDMSFRGMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c1-2-3(5(13)14)4-11-6(12-15-4)7(8,9)10/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid?
2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid has a molecular weight of 240.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid is sourced from PubChem (CID 107306332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).