4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide

C8H6BrFN4O2S — CID 116527788

IUPAC4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1ccc(Br)cc1F
InChIInChI=1S/C8H6BrFN4O2S/c9-5-1-2-7(6(10)3-5)17(15,16)14-8-11-4-12-13-8/h1-4H,(H2,11,12,13,14)
InChIKeyNEVRNDJEVPSFDP-UHFFFAOYSA-N
MW321.13 g/mol
LogP1.51
Rot. Bonds3

About 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide

4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 116527788) has the molecular formula C8H6BrFN4O2S and a molecular weight of 321.13 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID116527788
Molecular FormulaC8H6BrFN4O2S
Molecular Weight321.13 g/mol
Exact Mass319.94
IUPAC Name4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1ccc(Br)cc1F
InChIInChI=1S/C8H6BrFN4O2S/c9-5-1-2-7(6(10)3-5)17(15,16)14-8-11-4-12-13-8/h1-4H,(H2,11,12,13,14)
InChIKeyNEVRNDJEVPSFDP-UHFFFAOYSA-N
XLogP1.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55153923
2-fluoro-5-methyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62945149
4-bromo-2-fluoro-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 116527795
2-fluoro-5-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944986
2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62946304
4-bromo-N-(2,5-difluorophenyl)-2-fluorobenzenesulfonamide
CID 97455684
4-bromo-2-fluoro-N-(2,3,5-trifluorophenyl)benzenesulfonamide
CID 116528581
3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
4-bromo-N-(3-chloropyrazin-2-yl)-2-fluorobenzenesulfonamide
CID 102989949
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 116527788) is 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncn[nH]1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is NEVRNDJEVPSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN4O2S/c9-5-1-2-7(6(10)3-5)17(15,16)14-8-11-4-12-13-8/h1-4H,(H2,11,12,13,14).
What are the key properties of 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 321.13 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 116527788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).