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

C7H8F3N3O2S — CID 107304318

IUPAC2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-3(4(14)15)13(2)6-11-5(12-16-6)7(8,9)10/h3H,1-2H3,(H,14,15)
InChIKeyRCFSXTJWCRDALS-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.47
Rot. Bonds3

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

2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304318) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304318
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-3(4(14)15)13(2)6-11-5(12-16-6)7(8,9)10/h3H,1-2H3,(H,14,15)
InChIKeyRCFSXTJWCRDALS-UHFFFAOYSA-N
XLogP1.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304318) is 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(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]propanoic acid?
The InChIKey is RCFSXTJWCRDALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-3(4(14)15)13(2)6-11-5(12-16-6)7(8,9)10/h3H,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.47, 3 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]propanoic acid is sourced from PubChem (CID 107304318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).