2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H19FN4O3S — CID 30067194

About 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 30067194) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 30067194
• Molecular Formula: C25H19FN4O3S
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.12
• IUPAC Name: 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: N#Cc1ccc(OCCOC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H19FN4O3S/c26-22-9-5-4-8-21(22)24-28-29-25(30(24)19-6-2-1-3-7-19)34-17-23(31)33-15-14-32-20-12-10-18(16-27)11-13-20/h1-13H,14-15,17H2
• InChIKey: SMJPLQJGPGAVSS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 90.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 30067194) is 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is N#Cc1ccc(OCCOC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1.

What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is SMJPLQJGPGAVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-22-9-5-4-8-21(22)24-28-29-25(30(24)19-6-2-1-3-7-19)34-17-23(31)33-15-14-32-20-12-10-18(16-27)11-13-20/h1-13H,14-15,17H2.

What are the key properties of 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 474.52 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 30067194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).