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

C21H18ClN5OS — CID 55441862

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

5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 55441862) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
• PubChem CID: 55441862
• Molecular Formula: C21H18ClN5OS
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.09
• IUPAC Name: 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
• SMILES: C=CCn1c(SC(C)c2nc(-c3ccccc3)no2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C21H18ClN5OS/c1-3-13-27-19(16-9-11-17(22)12-10-16)24-25-21(27)29-14(2)20-23-18(26-28-20)15-7-5-4-6-8-15/h3-12,14H,1,13H2,2H3
• InChIKey: BHOSXESFWCGXAL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	5.69
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-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole (CID 55441862) is 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole is C=CCn1c(SC(C)c2nc(-c3ccccc3)no2)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is BHOSXESFWCGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-3-13-27-19(16-9-11-17(22)12-10-16)24-25-21(27)29-14(2)20-23-18(26-28-20)15-7-5-4-6-8-15/h3-12,14H,1,13H2,2H3.

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

5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 423.93 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 55441862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).