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

C8H9F3N2O2S — CID 107306331

IUPAC2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N2O2S/c1-2-3-4(6(14)15)5-12-7(13-16-5)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyYVLKIYOUHSTNNG-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.53
Rot. Bonds4

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

2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid (PubChem CID 107306331) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
PubChem CID107306331
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N2O2S/c1-2-3-4(6(14)15)5-12-7(13-16-5)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyYVLKIYOUHSTNNG-UHFFFAOYSA-N
XLogP2.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid (CID 107306331) is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid is CCCC(C(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
The InChIKey is YVLKIYOUHSTNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-2-3-4(6(14)15)5-12-7(13-16-5)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid has a molecular weight of 254.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid is sourced from PubChem (CID 107306331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).