2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C27H25N3O6S2 — CID 127040633

About 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 127040633) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 127040633
• Molecular Formula: C27H25N3O6S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1O
• InChI: InChI=1S/C27H25N3O6S2/c1-35-24-18-19(8-14-23(24)31)9-15-25(32)36-16-17-37-27-28-26(30(29-27)21-6-4-3-5-7-21)20-10-12-22(13-11-20)38(2,33)34/h3-15,18,31H,16-17H2,1-2H3/b15-9+
• InChIKey: RJORLIKQLPCURR-OQLLNIDSSA-N
• XLogP: 4.40
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 127040633) is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1O.

What is the InChIKey of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is RJORLIKQLPCURR-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-35-24-18-19(8-14-23(24)31)9-15-25(32)36-16-17-37-27-28-26(30(29-27)21-6-4-3-5-7-21)20-10-12-22(13-11-20)38(2,33)34/h3-15,18,31H,16-17H2,1-2H3/b15-9+.

What are the key properties of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 551.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127040633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).