2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate

C5H3F6N3O3S — CID 58361881

IUPAC2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H3F6N3O3S/c6-4(7,8)1-17-18(15,16)3-12-2(13-14-3)5(9,10)11/h1H2,(H,12,13,14)
InChIKeyKJNJYCDFXREYOG-UHFFFAOYSA-N
MW299.15 g/mol
LogP1.09
Rot. Bonds3

About 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate

2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate (PubChem CID 58361881) has the molecular formula C5H3F6N3O3S and a molecular weight of 299.15 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate
PubChem CID58361881
Molecular FormulaC5H3F6N3O3S
Molecular Weight299.15 g/mol
Exact Mass298.98
IUPAC Name2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H3F6N3O3S/c6-4(7,8)1-17-18(15,16)3-12-2(13-14-3)5(9,10)11/h1H2,(H,12,13,14)
InChIKeyKJNJYCDFXREYOG-UHFFFAOYSA-N
XLogP1.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate (CID 58361881) is 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate is O=S(=O)(OCC(F)(F)F)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate?
The InChIKey is KJNJYCDFXREYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F6N3O3S/c6-4(7,8)1-17-18(15,16)3-12-2(13-14-3)5(9,10)11/h1H2,(H,12,13,14).
What are the key properties of 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate?
2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate has a molecular weight of 299.15 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonate is sourced from PubChem (CID 58361881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).