2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C17H12Cl3N3O3S — CID 126345116

About 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 126345116) has the molecular formula C17H12Cl3N3O3S and a molecular weight of 444.73 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 126345116
• Molecular Formula: C17H12Cl3N3O3S
• Molecular Weight: 444.73 g/mol
• Exact Mass: 442.97
• IUPAC Name: 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: O=C(CSc1nnc(COc2ccccc2)o1)Nc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C17H12Cl3N3O3S/c18-11-6-13(20)14(7-12(11)19)21-15(24)9-27-17-23-22-16(26-17)8-25-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,24)
• InChIKey: CVAAYYWUHCXRAM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 126345116) is 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is O=C(CSc1nnc(COc2ccccc2)o1)Nc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The InChIKey is CVAAYYWUHCXRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O3S/c18-11-6-13(20)14(7-12(11)19)21-15(24)9-27-17-23-22-16(26-17)8-25-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,24).

What are the key properties of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 444.73 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 126345116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).