3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide

C9H8FN5O4S — CID 82843001

IUPAC3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
SMILESCn1ncnc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8FN5O4S/c1-14-9(11-5-12-14)13-20(18,19)6-2-3-8(15(16)17)7(10)4-6/h2-5H,1H3,(H,11,12,13)
InChIKeyFTTVBRGMCWRBKY-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.66
Rot. Bonds4

About 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide

3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide (PubChem CID 82843001) has the molecular formula C9H8FN5O4S and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
PubChem CID82843001
Molecular FormulaC9H8FN5O4S
Molecular Weight301.26 g/mol
Exact Mass301.03
IUPAC Name3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
SMILESCn1ncnc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8FN5O4S/c1-14-9(11-5-12-14)13-20(18,19)6-2-3-8(15(16)17)7(10)4-6/h2-5H,1H3,(H,11,12,13)
InChIKeyFTTVBRGMCWRBKY-UHFFFAOYSA-N
XLogP0.66
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
CID 80708724
N-(3-chloropyrazin-2-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 102989939
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963
3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
3-fluoro-N-(6-fluoro-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 103871850
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 115869758
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
CID 103962635
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 104620831
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847129
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide (CID 82843001) is 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide is Cn1ncnc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide?
The InChIKey is FTTVBRGMCWRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O4S/c1-14-9(11-5-12-14)13-20(18,19)6-2-3-8(15(16)17)7(10)4-6/h2-5H,1H3,(H,11,12,13).
What are the key properties of 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide?
3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide has a molecular weight of 301.26 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82843001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).