4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H8FN5O4S — CID 60983705

IUPAC4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F
InChIInChI=1S/C9H8FN5O4S/c10-7-2-1-6(3-8(7)15(16)17)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14)
InChIKeyLYWJYXLNGGCMFZ-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.33
Rot. Bonds5

About 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 60983705) has the molecular formula C9H8FN5O4S and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID60983705
Molecular FormulaC9H8FN5O4S
Molecular Weight301.26 g/mol
Exact Mass301.03
IUPAC Name4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F
InChIInChI=1S/C9H8FN5O4S/c10-7-2-1-6(3-8(7)15(16)17)20(18,19)13-4-9-11-5-12-14-9/h1-3,5,13H,4H2,(H,11,12,14)
InChIKeyLYWJYXLNGGCMFZ-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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Related Compounds

4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 60983705) is 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is LYWJYXLNGGCMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O4S/c10-7-2-1-6(3-8(7)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-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-fluoro-3-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-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60983705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).