2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid

C9H11F3N4O2S — CID 107304271

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)7-13-8(19-14-7)16-3-1-15(2-4-16)5-6(17)18/h1-5H2,(H,17,18)
InChIKeyUWYKBXOAGXDIMT-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.76
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid (PubChem CID 107304271) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid
PubChem CID107304271
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C9H11F3N4O2S/c10-9(11,12)7-13-8(19-14-7)16-3-1-15(2-4-16)5-6(17)18/h1-5H2,(H,17,18)
InChIKeyUWYKBXOAGXDIMT-UHFFFAOYSA-N
XLogP0.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid (CID 107304271) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid?
The InChIKey is UWYKBXOAGXDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c10-9(11,12)7-13-8(19-14-7)16-3-1-15(2-4-16)5-6(17)18/h1-5H2,(H,17,18).
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid has a molecular weight of 296.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 107304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).