1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid

C8H9F3N4O2S — CID 107305380

IUPAC1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)6-13-7(18-14-6)15-2-1-12-3-4(15)5(16)17/h4,12H,1-3H2,(H,16,17)
InChIKeyAVDPYLLCFFQSBT-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.42
Rot. Bonds2

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

1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid (PubChem CID 107305380) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid
PubChem CID107305380
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)6-13-7(18-14-6)15-2-1-12-3-4(15)5(16)17/h4,12H,1-3H2,(H,16,17)
InChIKeyAVDPYLLCFFQSBT-UHFFFAOYSA-N
XLogP0.42
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid (CID 107305380) is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid?
The InChIKey is AVDPYLLCFFQSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c9-8(10,11)6-13-7(18-14-6)15-2-1-12-3-4(15)5(16)17/h4,12H,1-3H2,(H,16,17).
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid?
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 107305380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).