1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid

C8H9F3N4O3S — CID 106432299

IUPAC1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N4O3S/c9-8(10,11)19-2-1-12-6(16)4-15-3-5(7(17)18)13-14-15/h3H,1-2,4H2,(H,12,16)(H,17,18)
InChIKeyPYYDUSLNWSYKQI-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.35
Rot. Bonds6

About 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 106432299) has the molecular formula C8H9F3N4O3S and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid
PubChem CID106432299
Molecular FormulaC8H9F3N4O3S
Molecular Weight298.25 g/mol
Exact Mass298.03
IUPAC Name1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N4O3S/c9-8(10,11)19-2-1-12-6(16)4-15-3-5(7(17)18)13-14-15/h3H,1-2,4H2,(H,12,16)(H,17,18)
InChIKeyPYYDUSLNWSYKQI-UHFFFAOYSA-N
XLogP0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid (CID 106432299) is 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCCSC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is PYYDUSLNWSYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3S/c9-8(10,11)19-2-1-12-6(16)4-15-3-5(7(17)18)13-14-15/h3H,1-2,4H2,(H,12,16)(H,17,18).
What are the key properties of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 106432299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).