1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide

C11H11F3N4O2S — CID 167973882

IUPAC1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide
SMILESCC(c1ccccc1C(F)(F)F)n1cc(S(N)(=O)=O)nn1
InChIInChI=1S/C11H11F3N4O2S/c1-7(18-6-10(16-17-18)21(15,19)20)8-4-2-3-5-9(8)11(12,13)14/h2-7H,1H3,(H2,15,19,20)
InChIKeyWDKRETBGJQPQGR-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.55
Rot. Bonds3

About 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide

1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide (PubChem CID 167973882) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide
PubChem CID167973882
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide
SMILESCC(c1ccccc1C(F)(F)F)n1cc(S(N)(=O)=O)nn1
InChIInChI=1S/C11H11F3N4O2S/c1-7(18-6-10(16-17-18)21(15,19)20)8-4-2-3-5-9(8)11(12,13)14/h2-7H,1H3,(H2,15,19,20)
InChIKeyWDKRETBGJQPQGR-UHFFFAOYSA-N
XLogP1.55
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide?
The IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide (CID 167973882) is 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide.
What is the SMILES notation for 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide?
The canonical SMILES for 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide is CC(c1ccccc1C(F)(F)F)n1cc(S(N)(=O)=O)nn1.
What is the InChIKey of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide?
The InChIKey is WDKRETBGJQPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-7(18-6-10(16-17-18)21(15,19)20)8-4-2-3-5-9(8)11(12,13)14/h2-7H,1H3,(H2,15,19,20).
What are the key properties of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide?
1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide has a molecular weight of 320.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazole-4-sulfonamide is sourced from PubChem (CID 167973882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).