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

C8H6F3N3O2S — CID 107304425

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid
SMILESC#CCC(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H6F3N3O2S/c1-2-3-4(5(15)16)12-7-13-6(14-17-7)8(9,10)11/h1,4H,3H2,(H,15,16)(H,12,13,14)
InChIKeyZKBQZTFUCSIJOK-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.45
Rot. Bonds4

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

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid (PubChem CID 107304425) has the molecular formula C8H6F3N3O2S and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid
PubChem CID107304425
Molecular FormulaC8H6F3N3O2S
Molecular Weight265.22 g/mol
Exact Mass265.01
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid
SMILESC#CCC(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H6F3N3O2S/c1-2-3-4(5(15)16)12-7-13-6(14-17-7)8(9,10)11/h1,4H,3H2,(H,15,16)(H,12,13,14)
InChIKeyZKBQZTFUCSIJOK-UHFFFAOYSA-N
XLogP1.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid (CID 107304425) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid is C#CCC(Nc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid?
The InChIKey is ZKBQZTFUCSIJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O2S/c1-2-3-4(5(15)16)12-7-13-6(14-17-7)8(9,10)11/h1,4H,3H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid has a molecular weight of 265.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pent-4-ynoic acid is sourced from PubChem (CID 107304425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).