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

C15H13FN4O2S — CID 599796

IUPAC4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H13FN4O2S/c1-20-10-17-18-15(20)11-3-2-4-13(9-11)19-23(21,22)14-7-5-12(16)6-8-14/h2-10,19H,1H3
InChIKeyHGDLUJHOYAUPPW-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.42
Rot. Bonds4

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

4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 599796) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID599796
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H13FN4O2S/c1-20-10-17-18-15(20)11-3-2-4-13(9-11)19-23(21,22)14-7-5-12(16)6-8-14/h2-10,19H,1H3
InChIKeyHGDLUJHOYAUPPW-UHFFFAOYSA-N
XLogP2.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 599796) is 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is HGDLUJHOYAUPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-20-10-17-18-15(20)11-3-2-4-13(9-11)19-23(21,22)14-7-5-12(16)6-8-14/h2-10,19H,1H3.
What are the key properties of 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 332.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).