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

C9H10F3N3O2S — CID 107304430

IUPAC3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1nc(C(F)(F)F)ns1)C1CC1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-14-8(18-15-7)13-5(3-6(16)17)4-1-2-4/h4-5H,1-3H2,(H,16,17)(H,13,14,15)
InChIKeyCSHCSJYQLCGSIQ-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.22
Rot. Bonds5

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

3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304430) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304430
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1nc(C(F)(F)F)ns1)C1CC1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-14-8(18-15-7)13-5(3-6(16)17)4-1-2-4/h4-5H,1-3H2,(H,16,17)(H,13,14,15)
InChIKeyCSHCSJYQLCGSIQ-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304430) is 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is O=C(O)CC(Nc1nc(C(F)(F)F)ns1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is CSHCSJYQLCGSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-14-8(18-15-7)13-5(3-6(16)17)4-1-2-4/h4-5H,1-3H2,(H,16,17)(H,13,14,15).
What are the key properties of 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).