4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid

C25H22N4O5S2 — CID 23407035

About 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid

4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 23407035) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
• PubChem CID: 23407035
• Molecular Formula: C25H22N4O5S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.10
• IUPAC Name: 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
• SMILES: CC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H22N4O5S2/c1-17(23(30)26-19-14-12-18(13-15-19)24(31)32)35-25-28-27-22(29(25)20-8-4-2-5-9-20)16-36(33,34)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,26,30)(H,31,32)
• InChIKey: AGNUMUKFTCMOSU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 131.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?

The IUPAC name of 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid (CID 23407035) is 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid.

What is the SMILES notation for 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?

The canonical SMILES for 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid is CC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?

The InChIKey is AGNUMUKFTCMOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-17(23(30)26-19-14-12-18(13-15-19)24(31)32)35-25-28-27-22(29(25)20-8-4-2-5-9-20)16-36(33,34)21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,26,30)(H,31,32).

What are the key properties of 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid?

4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 522.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23407035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).