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

C7H8F3N3O2S — CID 107304293

IUPAC2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(C)(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H8F3N3O2S/c1-6(2,4(14)15)12-5-11-3(13-16-5)7(8,9)10/h1-2H3,(H,14,15)(H,11,12,13)
InChIKeyGPSSPQXYNSPSGH-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.83
Rot. Bonds3

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

2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304293) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304293
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(C)(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H8F3N3O2S/c1-6(2,4(14)15)12-5-11-3(13-16-5)7(8,9)10/h1-2H3,(H,14,15)(H,11,12,13)
InChIKeyGPSSPQXYNSPSGH-UHFFFAOYSA-N
XLogP1.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304293) is 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(C)(Nc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is GPSSPQXYNSPSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-6(2,4(14)15)12-5-11-3(13-16-5)7(8,9)10/h1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).