3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C26H24N4O6S2 — CID 127040967

About 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 127040967) has the molecular formula C26H24N4O6S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 127040967
• Molecular Formula: C26H24N4O6S2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.11
• IUPAC Name: 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: NS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
• InChI: InChI=1S/C26H24N4O6S2/c27-38(34,35)21-11-9-19(10-12-21)25-28-26(29-30(25)20-5-2-1-3-6-20)37-16-4-15-36-24(33)14-8-18-7-13-22(31)23(32)17-18/h1-3,5-14,17,31-32H,4,15-16H2,(H2,27,34,35)/b14-8+
• InChIKey: CQDKYCVCYZWZRH-RIYZIHGNSA-N
• XLogP: 3.73
• TPSA: 157.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 127040967) is 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is NS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1.

What is the InChIKey of 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is CQDKYCVCYZWZRH-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H24N4O6S2/c27-38(34,35)21-11-9-19(10-12-21)25-28-26(29-30(25)20-5-2-1-3-6-20)37-16-4-15-36-24(33)14-8-18-7-13-22(31)23(32)17-18/h1-3,5-14,17,31-32H,4,15-16H2,(H2,27,34,35)/b14-8+.

What are the key properties of 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 552.63 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 127040967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).