2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H7F3N4O2S — CID 54883303

IUPAC2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3N4O2S/c10-5-1-2-6(9(12)8(5)11)19(17,18)15-3-7-13-4-14-16-7/h1-2,4,15H,3H2,(H,13,14,16)
InChIKeyWMIMTTVDCNNGDV-UHFFFAOYSA-N
MW292.24 g/mol
LogP0.70
Rot. Bonds4

About 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883303) has the molecular formula C9H7F3N4O2S and a molecular weight of 292.24 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883303
Molecular FormulaC9H7F3N4O2S
Molecular Weight292.24 g/mol
Exact Mass292.02
IUPAC Name2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3N4O2S/c10-5-1-2-6(9(12)8(5)11)19(17,18)15-3-7-13-4-14-16-7/h1-2,4,15H,3H2,(H,13,14,16)
InChIKeyWMIMTTVDCNNGDV-UHFFFAOYSA-N
XLogP0.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883303) is 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is WMIMTTVDCNNGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2S/c10-5-1-2-6(9(12)8(5)11)19(17,18)15-3-7-13-4-14-16-7/h1-2,4,15H,3H2,(H,13,14,16).
What are the key properties of 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 292.24 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).