3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide

C14H11FN4O2S — CID 75453407

IUPAC3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(-c2ccccc2)n1)c1cccc(F)c1
InChIInChI=1S/C14H11FN4O2S/c15-11-5-4-8-13(9-11)22(20,21)18-14-16-10-19(17-14)12-6-2-1-3-7-12/h1-10H,(H,17,18)
InChIKeyXMXKAADUPPGLKG-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.21
Rot. Bonds4

About 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide

3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 75453407) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID75453407
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(-c2ccccc2)n1)c1cccc(F)c1
InChIInChI=1S/C14H11FN4O2S/c15-11-5-4-8-13(9-11)22(20,21)18-14-16-10-19(17-14)12-6-2-1-3-7-12/h1-10H,(H,17,18)
InChIKeyXMXKAADUPPGLKG-UHFFFAOYSA-N
XLogP2.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 75453407) is 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide is O=S(=O)(Nc1ncn(-c2ccccc2)n1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is XMXKAADUPPGLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-11-5-4-8-13(9-11)22(20,21)18-14-16-10-19(17-14)12-6-2-1-3-7-12/h1-10H,(H,17,18).
What are the key properties of 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 75453407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).