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

C6H6F3N3O2S — CID 114449304

IUPAC2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
SMILESCC(Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C6H6F3N3O2S/c1-2(3(13)14)10-5-12-11-4(15-5)6(7,8)9/h2H,1H3,(H,10,12)(H,13,14)
InChIKeyKSBNCGRDONZGKC-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.44
Rot. Bonds3

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

2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid (PubChem CID 114449304) has the molecular formula C6H6F3N3O2S and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
PubChem CID114449304
Molecular FormulaC6H6F3N3O2S
Molecular Weight241.19 g/mol
Exact Mass241.01
IUPAC Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
SMILESCC(Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C6H6F3N3O2S/c1-2(3(13)14)10-5-12-11-4(15-5)6(7,8)9/h2H,1H3,(H,10,12)(H,13,14)
InChIKeyKSBNCGRDONZGKC-UHFFFAOYSA-N
XLogP1.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.44
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]propanoic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid (CID 114449304) is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid is CC(Nc1nnc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
The InChIKey is KSBNCGRDONZGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2S/c1-2(3(13)14)10-5-12-11-4(15-5)6(7,8)9/h2H,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid?
2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid has a molecular weight of 241.19 g/mol, XLogP of 1.44, 3 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]propanoic acid is sourced from PubChem (CID 114449304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).