ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H25FN4O3S2 — CID 6456820

About ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 6456820) has the molecular formula C24H25FN4O3S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 6456820
• Molecular Formula: C24H25FN4O3S2
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.14
• IUPAC Name: ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1
• InChI: InChI=1S/C24H25FN4O3S2/c1-3-12-29-21(15-33-14-18-8-5-6-11-20(18)25)27-28-24(29)34-16-22(30)26-19-10-7-9-17(13-19)23(31)32-4-2/h3,5-11,13H,1,4,12,14-16H2,2H3,(H,26,30)
• InChIKey: HKRIIFCKRFHCDL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 6456820) is ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1.

What is the InChIKey of ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is HKRIIFCKRFHCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S2/c1-3-12-29-21(15-33-14-18-8-5-6-11-20(18)25)27-28-24(29)34-16-22(30)26-19-10-7-9-17(13-19)23(31)32-4-2/h3,5-11,13H,1,4,12,14-16H2,2H3,(H,26,30).

What are the key properties of ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 500.62 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 6456820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).