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

C7H8F3N3O2S — CID 114449305

IUPAC2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
SMILESCCC(Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C7H8F3N3O2S/c1-2-3(4(14)15)11-6-13-12-5(16-6)7(8,9)10/h3H,2H2,1H3,(H,11,13)(H,14,15)
InChIKeyJFZKKUISIHTEBM-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.83
Rot. Bonds4

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

2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid (PubChem CID 114449305) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
PubChem CID114449305
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
SMILESCCC(Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C7H8F3N3O2S/c1-2-3(4(14)15)11-6-13-12-5(16-6)7(8,9)10/h3H,2H2,1H3,(H,11,13)(H,14,15)
InChIKeyJFZKKUISIHTEBM-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid (CID 114449305) is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid is CCC(Nc1nnc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The InChIKey is JFZKKUISIHTEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-2-3(4(14)15)11-6-13-12-5(16-6)7(8,9)10/h3H,2H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid has a molecular weight of 255.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 114449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).