4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H8FN5O4S — CID 60983326

IUPAC4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H8FN5O4S/c10-6-1-2-8(7(3-6)15(16)17)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14)
InChIKeyMEMXTHPXRNQRKP-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.33
Rot. Bonds5

About 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 60983326) has the molecular formula C9H8FN5O4S and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID60983326
Molecular FormulaC9H8FN5O4S
Molecular Weight301.26 g/mol
Exact Mass301.03
IUPAC Name4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H8FN5O4S/c10-6-1-2-8(7(3-6)15(16)17)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14)
InChIKeyMEMXTHPXRNQRKP-UHFFFAOYSA-N
XLogP0.33
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.33
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 60983326) is 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is MEMXTHPXRNQRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O4S/c10-6-1-2-8(7(3-6)15(16)17)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14).
What are the key properties of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 301.26 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60983326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).