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

C8H6FN5O4S — CID 82854963

IUPAC3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1F
InChIInChI=1S/C8H6FN5O4S/c9-6-3-5(1-2-7(6)14(15)16)19(17,18)13-8-10-4-11-12-8/h1-4H,(H2,10,11,12,13)
InChIKeyQBDPFQAGCUZCAP-UHFFFAOYSA-N
MW287.23 g/mol
LogP0.65
Rot. Bonds4

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

3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 82854963) has the molecular formula C8H6FN5O4S and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID82854963
Molecular FormulaC8H6FN5O4S
Molecular Weight287.23 g/mol
Exact Mass287.01
IUPAC Name3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1F
InChIInChI=1S/C8H6FN5O4S/c9-6-3-5(1-2-7(6)14(15)16)19(17,18)13-8-10-4-11-12-8/h1-4H,(H2,10,11,12,13)
InChIKeyQBDPFQAGCUZCAP-UHFFFAOYSA-N
XLogP0.65
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 50.65
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

2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62946304
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
3-fluoro-N-(6-fluoro-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 103871850
3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
CID 82843001
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 104620831
2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 122147055
N-(3-chloropyrazin-2-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 102989939
3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
N-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 39854348
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 82854963) is 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1F.
What is the InChIKey of 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is QBDPFQAGCUZCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN5O4S/c9-6-3-5(1-2-7(6)14(15)16)19(17,18)13-8-10-4-11-12-8/h1-4H,(H2,10,11,12,13).
What are the key properties of 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 287.23 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 82854963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).