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

C7H8F3N3O2S — CID 107304264

IUPAC3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-3(2-4(14)15)11-6-12-5(13-16-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyWPASUTAOAWKYRV-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.83
Rot. Bonds4

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

3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304264) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304264
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-3(2-4(14)15)11-6-12-5(13-16-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyWPASUTAOAWKYRV-UHFFFAOYSA-N
XLogP1.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304259
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304260
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304267
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304273
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304325
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
3-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304360
3-Methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]butanoic acid
CID 107304364

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304264) is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CC(CC(=O)O)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is WPASUTAOAWKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-3(2-4(14)15)11-6-12-5(13-16-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).