2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C25H27F2N5O2S — CID 43867606

About 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 43867606) has the molecular formula C25H27F2N5O2S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 43867606
• Molecular Formula: C25H27F2N5O2S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1C(C)Oc1ccccc1F
• InChI: InChI=1S/C25H27F2N5O2S/c1-3-12-32-24(18(2)34-22-7-5-4-6-21(22)27)28-29-25(32)35-17-23(33)31-15-13-30(14-16-31)20-10-8-19(26)9-11-20/h3-11,18H,1,12-17H2,2H3
• InChIKey: SDAYKXTYCURXQR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 43867606) is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1C(C)Oc1ccccc1F.

What is the InChIKey of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is SDAYKXTYCURXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2S/c1-3-12-32-24(18(2)34-22-7-5-4-6-21(22)27)28-29-25(32)35-17-23(33)31-15-13-30(14-16-31)20-10-8-19(26)9-11-20/h3-11,18H,1,12-17H2,2H3.

What are the key properties of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 499.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43867606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).