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

C7H8F3N3O2S — CID 107304320

IUPAC2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(CNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H8F3N3O2S/c1-3(4(14)15)2-11-6-12-5(13-16-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyVBZFVCLYORLNQZ-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.69
Rot. Bonds4

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

2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304320) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304320
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(CNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H8F3N3O2S/c1-3(4(14)15)2-11-6-12-5(13-16-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyVBZFVCLYORLNQZ-UHFFFAOYSA-N
XLogP1.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304259
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304260
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304264
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
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
CID 107304347
3-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304360
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 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304320) is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(CNc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is VBZFVCLYORLNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-3(4(14)15)2-11-6-12-5(13-16-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).