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

C28H24F3N3O6S2 — CID 127041281

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

2-[[5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 127041281) has the molecular formula C28H24F3N3O6S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is 2-[[5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 127041281
• Molecular Formula: C28H24F3N3O6S2
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.11
• IUPAC Name: 2-[[5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)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(-c3ccc(C(F)(F)F)cc3)n2)ccc1O
• InChI: InChI=1S/C28H24F3N3O6S2/c1-39-24-17-18(3-13-23(24)35)4-14-25(36)40-15-16-41-27-32-26(19-5-11-22(12-6-19)42(2,37)38)34(33-27)21-9-7-20(8-10-21)28(29,30)31/h3-14,17,35H,15-16H2,1-2H3/b14-4+
• InChIKey: MAAOJFYIDNGUHF-LNKIKWGQSA-N
• XLogP: 5.42
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	5.42
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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 127041281) is 2-[[5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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(-c3ccc(C(F)(F)F)cc3)n2)ccc1O.

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

The InChIKey is MAAOJFYIDNGUHF-LNKIKWGQSA-N. The full InChI is InChI=1S/C28H24F3N3O6S2/c1-39-24-17-18(3-13-23(24)35)4-14-25(36)40-15-16-41-27-32-26(19-5-11-22(12-6-19)42(2,37)38)34(33-27)21-9-7-20(8-10-21)28(29,30)31/h3-14,17,35H,15-16H2,1-2H3/b14-4+.

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

2-[[5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 619.64 g/mol, XLogP of 5.42, 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-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127041281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).