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

C8H10F3N3O2S — CID 107304289

IUPAC3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-2-14(4-3-5(15)16)7-12-6(13-17-7)8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyOARXSSFOAUCARA-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.86
Rot. Bonds5

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

3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304289) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304289
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-2-14(4-3-5(15)16)7-12-6(13-17-7)8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyOARXSSFOAUCARA-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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Related Compounds

1-(3-Methyl-1,2,4-thiadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65268133
2-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258161
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258403
2-[(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258566
2-[(3-Propyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258651
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258981
3,3,3-Trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 82391526
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304259
4-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304263
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
CID 107304272
3-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304276
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304278

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304289) is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CCN(CCC(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is OARXSSFOAUCARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-2-14(4-3-5(15)16)7-12-6(13-17-7)8(9,10)11/h2-4H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic 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 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).