2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide

C8H5F2N5O4S — CID 62946304

IUPAC2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ncn[nH]2)c(F)cc1F
InChIInChI=1S/C8H5F2N5O4S/c9-4-1-5(10)7(2-6(4)15(16)17)20(18,19)14-8-11-3-12-13-8/h1-3H,(H2,11,12,13,14)
InChIKeyKQIBYALCLHLBDY-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.79
Rot. Bonds4

About 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide

2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 62946304) has the molecular formula C8H5F2N5O4S and a molecular weight of 305.22 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID62946304
Molecular FormulaC8H5F2N5O4S
Molecular Weight305.22 g/mol
Exact Mass305.00
IUPAC Name2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ncn[nH]2)c(F)cc1F
InChIInChI=1S/C8H5F2N5O4S/c9-4-1-5(10)7(2-6(4)15(16)17)20(18,19)14-8-11-3-12-13-8/h1-3H,(H2,11,12,13,14)
InChIKeyKQIBYALCLHLBDY-UHFFFAOYSA-N
XLogP0.79
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963
2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 122147055
2-fluoro-5-methylsulfonyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944986
4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 116527788
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
N-(2,4-difluoro-5-nitrophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 61275948
3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
CID 106210011
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 62946304) is 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncn[nH]2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is KQIBYALCLHLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N5O4S/c9-4-1-5(10)7(2-6(4)15(16)17)20(18,19)14-8-11-3-12-13-8/h1-3H,(H2,11,12,13,14).
What are the key properties of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 305.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 62946304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).