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

C8H5Cl2FN4O2S — CID 103088758

IUPAC2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C8H5Cl2FN4O2S/c9-4-1-2-5(6(10)7(4)11)18(16,17)15-8-12-3-13-14-8/h1-3H,(H2,12,13,14,15)
InChIKeyVWHJIMKCERZVPC-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.05
Rot. Bonds3

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

2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 103088758) has the molecular formula C8H5Cl2FN4O2S and a molecular weight of 311.13 g/mol. Its IUPAC name is 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID103088758
Molecular FormulaC8H5Cl2FN4O2S
Molecular Weight311.13 g/mol
Exact Mass309.95
IUPAC Name2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C8H5Cl2FN4O2S/c9-4-1-2-5(6(10)7(4)11)18(16,17)15-8-12-3-13-14-8/h1-3H,(H2,12,13,14,15)
InChIKeyVWHJIMKCERZVPC-UHFFFAOYSA-N
XLogP2.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 103088758) is 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncn[nH]1)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is VWHJIMKCERZVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FN4O2S/c9-4-1-2-5(6(10)7(4)11)18(16,17)15-8-12-3-13-14-8/h1-3H,(H2,12,13,14,15).
What are the key properties of 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 311.13 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 103088758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).