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

C8H6ClFN4O2S — CID 55151850

IUPAC3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1cccc(Cl)c1F
InChIInChI=1S/C8H6ClFN4O2S/c9-5-2-1-3-6(7(5)10)17(15,16)14-8-11-4-12-13-8/h1-4H,(H2,11,12,13,14)
InChIKeyMIFVJUMZNDAFTA-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.40
Rot. Bonds3

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

3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 55151850) has the molecular formula C8H6ClFN4O2S and a molecular weight of 276.68 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID55151850
Molecular FormulaC8H6ClFN4O2S
Molecular Weight276.68 g/mol
Exact Mass275.99
IUPAC Name3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1cccc(Cl)c1F
InChIInChI=1S/C8H6ClFN4O2S/c9-5-2-1-3-6(7(5)10)17(15,16)14-8-11-4-12-13-8/h1-4H,(H2,11,12,13,14)
InChIKeyMIFVJUMZNDAFTA-UHFFFAOYSA-N
XLogP1.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 55151850) is 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncn[nH]1)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is MIFVJUMZNDAFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4O2S/c9-5-2-1-3-6(7(5)10)17(15,16)14-8-11-4-12-13-8/h1-4H,(H2,11,12,13,14).
What are the key properties of 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 276.68 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 55151850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).