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

C9H9FN4O2S — CID 54883251

IUPAC3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1cccc(F)c1
InChIInChI=1S/C9H9FN4O2S/c10-7-2-1-3-8(4-7)17(15,16)13-5-9-11-6-12-14-9/h1-4,6,13H,5H2,(H,11,12,14)
InChIKeyVZGKTDRLNGORNL-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.42
Rot. Bonds4

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

3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883251) has the molecular formula C9H9FN4O2S and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883251
Molecular FormulaC9H9FN4O2S
Molecular Weight256.26 g/mol
Exact Mass256.04
IUPAC Name3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1cccc(F)c1
InChIInChI=1S/C9H9FN4O2S/c10-7-2-1-3-8(4-7)17(15,16)13-5-9-11-6-12-14-9/h1-4,6,13H,5H2,(H,11,12,14)
InChIKeyVZGKTDRLNGORNL-UHFFFAOYSA-N
XLogP0.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883251) is 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is VZGKTDRLNGORNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O2S/c10-7-2-1-3-8(4-7)17(15,16)13-5-9-11-6-12-14-9/h1-4,6,13H,5H2,(H,11,12,14).
What are the key properties of 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 256.26 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).