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

C27H24BrN3O6S2 — CID 127041288

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

3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 127041288) has the molecular formula C27H24BrN3O6S2 and a molecular weight of 630.54 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 127041288
• Molecular Formula: C27H24BrN3O6S2
• Molecular Weight: 630.54 g/mol
• Exact Mass: 629.03
• IUPAC Name: 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H24BrN3O6S2/c1-39(35,36)22-11-5-19(6-12-22)26-29-27(30-31(26)21-9-7-20(28)8-10-21)38-16-2-15-37-25(34)14-4-18-3-13-23(32)24(33)17-18/h3-14,17,32-33H,2,15-16H2,1H3/b14-4+
• InChIKey: JQXRDICUKMKSEW-LNKIKWGQSA-N
• XLogP: 5.25
• TPSA: 131.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 127041288) is 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(Br)cc2)cc1.

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

The InChIKey is JQXRDICUKMKSEW-LNKIKWGQSA-N. The full InChI is InChI=1S/C27H24BrN3O6S2/c1-39(35,36)22-11-5-19(6-12-22)26-29-27(30-31(26)21-9-7-20(28)8-10-21)38-16-2-15-37-25(34)14-4-18-3-13-23(32)24(33)17-18/h3-14,17,32-33H,2,15-16H2,1H3/b14-4+.

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

3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 630.54 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 127041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).