2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C30H26FN3O8S2 — CID 127039634

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

2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 127039634) has the molecular formula C30H26FN3O8S2 and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
• PubChem CID: 127039634
• Molecular Formula: C30H26FN3O8S2
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.11
• IUPAC Name: 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
• SMILES: CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
• InChI: InChI=1S/C30H26FN3O8S2/c1-19(35)41-26-14-4-21(18-27(26)42-20(2)36)5-15-28(37)40-16-17-43-30-32-29(22-6-12-25(13-7-22)44(3,38)39)34(33-30)24-10-8-23(31)9-11-24/h4-15,18H,16-17H2,1-3H3/b15-5+
• InChIKey: QESBUJOCCNPAGM-PJQLUOCWSA-N
• XLogP: 4.68
• TPSA: 143.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 127039634) is 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

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

The canonical SMILES for 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O.

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

The InChIKey is QESBUJOCCNPAGM-PJQLUOCWSA-N. The full InChI is InChI=1S/C30H26FN3O8S2/c1-19(35)41-26-14-4-21(18-27(26)42-20(2)36)5-15-28(37)40-16-17-43-30-32-29(22-6-12-25(13-7-22)44(3,38)39)34(33-30)24-10-8-23(31)9-11-24/h4-15,18H,16-17H2,1-3H3/b15-5+.

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

2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 639.68 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 127039634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).