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

C12H10F3N3O2S — CID 107304326

IUPAC2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESO=C(O)C(CNc1nc(C(F)(F)F)ns1)c1ccccc1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-6-8(9(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)(H,16,17,18)
InChIKeyRUPPQINCGDXWPJ-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.84
Rot. Bonds5

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

2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304326) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304326
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESO=C(O)C(CNc1nc(C(F)(F)F)ns1)c1ccccc1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-6-8(9(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)(H,16,17,18)
InChIKeyRUPPQINCGDXWPJ-UHFFFAOYSA-N
XLogP2.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 122049499
4-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzoic acid
CID 107304275
2-Phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304313
2-Phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304317
3-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzoic acid
CID 107304341
2-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzoic acid
CID 107304346
2-[2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid
CID 107304409
3-Phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
CID 107306329
3-(3-Fluorophenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
CID 107306337
3-(2-Methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
CID 107306339
3-(4-Fluorophenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
CID 107306340
3-(2-Fluorophenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
CID 107306343

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304326) is 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is O=C(O)C(CNc1nc(C(F)(F)F)ns1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is RUPPQINCGDXWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-6-8(9(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).