2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C23H25FN4O2S — CID 43867583

About 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 43867583) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 43867583
• Molecular Formula: C23H25FN4O2S
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1C(C)Oc1ccccc1F
• InChI: InChI=1S/C23H25FN4O2S/c1-4-13-28-22(17(3)30-20-8-6-5-7-19(20)24)26-27-23(28)31-15-21(29)25-14-18-11-9-16(2)10-12-18/h4-12,17H,1,13-15H2,2-3H3,(H,25,29)
• InChIKey: XOYYVDRSXMQBOZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 43867583) is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(C)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]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is XOYYVDRSXMQBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-4-13-28-22(17(3)30-20-8-6-5-7-19(20)24)26-27-23(28)31-15-21(29)25-14-18-11-9-16(2)10-12-18/h4-12,17H,1,13-15H2,2-3H3,(H,25,29).

What are the key properties of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 440.54 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 43867583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).