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

C8H10F3N3O2S — CID 107304263

IUPAC4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-14(4-2-3-5(15)16)7-12-6(13-17-7)8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyPTKDSICPQPQJLP-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.86
Rot. Bonds5

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

4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304263) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304263
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-14(4-2-3-5(15)16)7-12-6(13-17-7)8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyPTKDSICPQPQJLP-UHFFFAOYSA-N
XLogP1.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304263) is 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CN(CCCC(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is PTKDSICPQPQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-14(4-2-3-5(15)16)7-12-6(13-17-7)8(9,10)11/h2-4H2,1H3,(H,15,16).
What are the key properties of 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).