3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid

C8H10F3N3O3S — CID 55180142

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
SMILESCCn1c(SC(CC(=O)O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C8H10F3N3O3S/c1-2-14-6(17)12-13-7(14)18-4(3-5(15)16)8(9,10)11/h4H,2-3H2,1H3,(H,12,17)(H,15,16)
InChIKeyOAOAMYFCRGEBIQ-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.09
Rot. Bonds5

About 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid (PubChem CID 55180142) has the molecular formula C8H10F3N3O3S and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
PubChem CID55180142
Molecular FormulaC8H10F3N3O3S
Molecular Weight285.25 g/mol
Exact Mass285.04
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
SMILESCCn1c(SC(CC(=O)O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C8H10F3N3O3S/c1-2-14-6(17)12-13-7(14)18-4(3-5(15)16)8(9,10)11/h4H,2-3H2,1H3,(H,12,17)(H,15,16)
InChIKeyOAOAMYFCRGEBIQ-UHFFFAOYSA-N
XLogP1.09
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid (CID 55180142) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid is CCn1c(SC(CC(=O)O)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is OAOAMYFCRGEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3S/c1-2-14-6(17)12-13-7(14)18-4(3-5(15)16)8(9,10)11/h4H,2-3H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 285.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55180142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).