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

C8H10F3N3O2S — CID 107304309

IUPAC2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-3-4(5(15)16)14(2)7-12-6(13-17-7)8(9,10)11/h4H,3H2,1-2H3,(H,15,16)
InChIKeyARTXPQQGDRJHKW-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.86
Rot. Bonds4

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

2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304309) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304309
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-3-4(5(15)16)14(2)7-12-6(13-17-7)8(9,10)11/h4H,3H2,1-2H3,(H,15,16)
InChIKeyARTXPQQGDRJHKW-UHFFFAOYSA-N
XLogP1.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304252
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304254
2-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304255
4-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304263
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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304309) is 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CCC(C(=O)O)N(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is ARTXPQQGDRJHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-3-4(5(15)16)14(2)7-12-6(13-17-7)8(9,10)11/h4H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).