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

C8H10F3N3O2S — CID 107304401

IUPAC2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(CCNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H10F3N3O2S/c1-4(5(15)16)2-3-12-7-13-6(14-17-7)8(9,10)11/h4H,2-3H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyCUPTZXIIWVSZDM-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.08
Rot. Bonds5

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

2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304401) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304401
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(CCNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H10F3N3O2S/c1-4(5(15)16)2-3-12-7-13-6(14-17-7)8(9,10)11/h4H,2-3H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyCUPTZXIIWVSZDM-UHFFFAOYSA-N
XLogP2.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304401) is 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CC(CCNc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is CUPTZXIIWVSZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-4(5(15)16)2-3-12-7-13-6(14-17-7)8(9,10)11/h4H,2-3H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).