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

C9H10F3N3O2S — CID 107304359

IUPAC2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ns1)(C(=O)O)C1CC1
InChIInChI=1S/C9H10F3N3O2S/c1-8(6(16)17,4-2-3-4)14-7-13-5(15-18-7)9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyRIZOKMLOIVNCDU-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.22
Rot. Bonds4

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

2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304359) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304359
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ns1)(C(=O)O)C1CC1
InChIInChI=1S/C9H10F3N3O2S/c1-8(6(16)17,4-2-3-4)14-7-13-5(15-18-7)9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyRIZOKMLOIVNCDU-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304359) is 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(Nc1nc(C(F)(F)F)ns1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is RIZOKMLOIVNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-8(6(16)17,4-2-3-4)14-7-13-5(15-18-7)9(10,11)12/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).