5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole

C18H19Cl2N5OS — CID 42947955

About 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole

5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 42947955) has the molecular formula C18H19Cl2N5OS and a molecular weight of 424.36 g/mol. Its IUPAC name is 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
• PubChem CID: 42947955
• Molecular Formula: C18H19Cl2N5OS
• Molecular Weight: 424.36 g/mol
• Exact Mass: 423.07
• IUPAC Name: 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
• SMILES: C=CCn1c(SC(C)c2nc(CCC)no2)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C18H19Cl2N5OS/c1-4-6-15-21-17(26-24-15)11(3)27-18-23-22-16(25(18)9-5-2)13-8-7-12(19)10-14(13)20/h5,7-8,10-11H,2,4,6,9H2,1,3H3
• InChIKey: LDIMUEFNIUBTCK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.36
LogP ≤ 5	5.63
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 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (CID 42947955) is 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is C=CCn1c(SC(C)c2nc(CCC)no2)nnc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?

The InChIKey is LDIMUEFNIUBTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5OS/c1-4-6-15-21-17(26-24-15)11(3)27-18-23-22-16(25(18)9-5-2)13-8-7-12(19)10-14(13)20/h5,7-8,10-11H,2,4,6,9H2,1,3H3.

What are the key properties of 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole?

5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 424.36 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 42947955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).