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

C6H6F3N3O2S — CID 107304267

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C6H6F3N3O2S/c1-2(3(13)14)10-5-11-4(12-15-5)6(7,8)9/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKeyNEGKHQVCUQGKCF-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.44
Rot. Bonds3

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

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304267) has the molecular formula C6H6F3N3O2S and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304267
Molecular FormulaC6H6F3N3O2S
Molecular Weight241.19 g/mol
Exact Mass241.01
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C6H6F3N3O2S/c1-2(3(13)14)10-5-11-4(12-15-5)6(7,8)9/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKeyNEGKHQVCUQGKCF-UHFFFAOYSA-N
XLogP1.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304267) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(Nc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is NEGKHQVCUQGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2S/c1-2(3(13)14)10-5-11-4(12-15-5)6(7,8)9/h2H,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 241.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).