2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide

C9H8BrFN4O2S — CID 79028844

IUPAC2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2Br)n[nH]1
InChIInChI=1S/C9H8BrFN4O2S/c1-5-12-9(14-13-5)15-18(16,17)8-3-2-6(11)4-7(8)10/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyJREBPTVHTIHJCX-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.82
Rot. Bonds3

About 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide

2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 79028844) has the molecular formula C9H8BrFN4O2S and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID79028844
Molecular FormulaC9H8BrFN4O2S
Molecular Weight335.16 g/mol
Exact Mass333.95
IUPAC Name2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2Br)n[nH]1
InChIInChI=1S/C9H8BrFN4O2S/c1-5-12-9(14-13-5)15-18(16,17)8-3-2-6(11)4-7(8)10/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyJREBPTVHTIHJCX-UHFFFAOYSA-N
XLogP1.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-difluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028842
2-chloro-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028876
2-(2-bromo-4-fluorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 167947878
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 79028887
2-bromo-4-fluoro-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 78955831
2-bromo-4-fluoro-N-pyridin-4-ylbenzenesulfonamide
CID 60823438
2-bromo-4-fluoro-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62811743
2-bromo-4-fluoro-N-(1H-indazol-5-yl)benzenesulfonamide
CID 61061401
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
2-bromo-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
CID 47203987
2-bromo-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 54922007
4,5-dimethoxy-2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79027360

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 79028844) is 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(F)cc2Br)n[nH]1.
What is the InChIKey of 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is JREBPTVHTIHJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN4O2S/c1-5-12-9(14-13-5)15-18(16,17)8-3-2-6(11)4-7(8)10/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 335.16 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 79028844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).