2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide

C4H5F3N4O2S — CID 164660969

IUPAC2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ncn[nH]1
InChIInChI=1S/C4H5F3N4O2S/c5-4(6,7)1-14(12,13)11-3-8-2-9-10-3/h2H,1H2,(H2,8,9,10,11)
InChIKeyHLUWSVAYXLEEST-UHFFFAOYSA-N
MW230.17 g/mol
LogP0.11
Rot. Bonds3

About 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide

2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide (PubChem CID 164660969) has the molecular formula C4H5F3N4O2S and a molecular weight of 230.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
PubChem CID164660969
Molecular FormulaC4H5F3N4O2S
Molecular Weight230.17 g/mol
Exact Mass230.01
IUPAC Name2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ncn[nH]1
InChIInChI=1S/C4H5F3N4O2S/c5-4(6,7)1-14(12,13)11-3-8-2-9-10-3/h2H,1H2,(H2,8,9,10,11)
InChIKeyHLUWSVAYXLEEST-UHFFFAOYSA-N
XLogP0.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide (CID 164660969) is 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1ncn[nH]1.
What is the InChIKey of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide?
The InChIKey is HLUWSVAYXLEEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O2S/c5-4(6,7)1-14(12,13)11-3-8-2-9-10-3/h2H,1H2,(H2,8,9,10,11).
What are the key properties of 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide?
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide has a molecular weight of 230.17 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide is sourced from PubChem (CID 164660969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).