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

C7H8F3N3O2S — CID 107304260

IUPAC4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c8-7(9,10)5-12-6(16-13-5)11-3-1-2-4(14)15/h1-3H2,(H,14,15)(H,11,12,13)
InChIKeyVELNPCULPXHDKR-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.83
Rot. Bonds5

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

4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304260) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304260
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c8-7(9,10)5-12-6(16-13-5)11-3-1-2-4(14)15/h1-3H2,(H,14,15)(H,11,12,13)
InChIKeyVELNPCULPXHDKR-UHFFFAOYSA-N
XLogP1.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304259
7-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304261
4-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304263
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304264
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
4-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304279
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
5-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304344
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
Ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304357
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 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304260) is 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is O=C(O)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is VELNPCULPXHDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c8-7(9,10)5-12-6(16-13-5)11-3-1-2-4(14)15/h1-3H2,(H,14,15)(H,11,12,13).
What are the key properties of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).