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

C8H10F3N3O2S — CID 107304360

IUPAC3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-7(2,3-4(15)16)13-6-12-5(14-17-6)8(9,10)11/h3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyBZWTWSCSFWWBPG-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.22
Rot. Bonds4

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

3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304360) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304360
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-7(2,3-4(15)16)13-6-12-5(14-17-6)8(9,10)11/h3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyBZWTWSCSFWWBPG-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-ethyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol
CID 107866212
2,2-difluoro-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
CID 106171882
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107304692
N-(3-chloro-2-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306182
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl carbamate
CID 107305091
N-(2-methylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304751
2-methyl-5-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]furan-3-carboxylic acid
CID 107304292
2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304326
1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclopentan-1-ol
CID 107305005
3-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 64699610
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075
N-(2-ethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305185

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304360) is 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CC(C)(CC(=O)O)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is BZWTWSCSFWWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-7(2,3-4(15)16)13-6-12-5(14-17-6)8(9,10)11/h3H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).