1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid

C5H6F3N3O3S — CID 18935491

IUPAC1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid
SMILESCC(n1cnnc1C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H6F3N3O3S/c1-3(15(12,13)14)11-2-9-10-4(11)5(6,7)8/h2-3H,1H3,(H,12,13,14)
InChIKeyKDLDHEOXUVGERW-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.70
Rot. Bonds2

About 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid

1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid (PubChem CID 18935491) has the molecular formula C5H6F3N3O3S and a molecular weight of 245.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid
PubChem CID18935491
Molecular FormulaC5H6F3N3O3S
Molecular Weight245.18 g/mol
Exact Mass245.01
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid
SMILESCC(n1cnnc1C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H6F3N3O3S/c1-3(15(12,13)14)11-2-9-10-4(11)5(6,7)8/h2-3H,1H3,(H,12,13,14)
InChIKeyKDLDHEOXUVGERW-UHFFFAOYSA-N
XLogP0.70
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid 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 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid (CID 18935491) is 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid is CC(n1cnnc1C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid?
The InChIKey is KDLDHEOXUVGERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O3S/c1-3(15(12,13)14)11-2-9-10-4(11)5(6,7)8/h2-3H,1H3,(H,12,13,14).
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid?
1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid has a molecular weight of 245.18 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid is sourced from PubChem (CID 18935491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).