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

C9H7F2N5O4S — CID 60983327

IUPAC2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ncn[nH]2)c(F)cc1F
InChIInChI=1S/C9H7F2N5O4S/c10-5-1-6(11)8(2-7(5)16(17)18)21(19,20)14-3-9-12-4-13-15-9/h1-2,4,14H,3H2,(H,12,13,15)
InChIKeyRSKIMCQPHFQWMP-UHFFFAOYSA-N
MW319.25 g/mol
LogP0.47
Rot. Bonds5

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

2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 60983327) has the molecular formula C9H7F2N5O4S and a molecular weight of 319.25 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID60983327
Molecular FormulaC9H7F2N5O4S
Molecular Weight319.25 g/mol
Exact Mass319.02
IUPAC Name2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2ncn[nH]2)c(F)cc1F
InChIInChI=1S/C9H7F2N5O4S/c10-5-1-6(11)8(2-7(5)16(17)18)21(19,20)14-3-9-12-4-13-15-9/h1-2,4,14H,3H2,(H,12,13,15)
InChIKeyRSKIMCQPHFQWMP-UHFFFAOYSA-N
XLogP0.47
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 50.47
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'}

Analyze 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 60983327) is 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2ncn[nH]2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is RSKIMCQPHFQWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N5O4S/c10-5-1-6(11)8(2-7(5)16(17)18)21(19,20)14-3-9-12-4-13-15-9/h1-2,4,14H,3H2,(H,12,13,15).
What are the key properties of 2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 319.25 g/mol, XLogP of 0.47, 5 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-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60983327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).