4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine

C19H23N7O4S — CID 39069417

About 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine

4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 39069417) has the molecular formula C19H23N7O4S and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
• PubChem CID: 39069417
• Molecular Formula: C19H23N7O4S
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.15
• IUPAC Name: 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
• SMILES: CC(C)Cn1c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)nnc1N1CCOCC1
• InChI: InChI=1S/C19H23N7O4S/c1-13(2)11-25-18(24-6-8-29-9-7-24)21-22-19(25)31-12-16-20-17(23-30-16)14-4-3-5-15(10-14)26(27)28/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: IMJJWICAMWBDQA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 125.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?

The IUPAC name of 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 39069417) is 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

What is the SMILES notation for 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?

The canonical SMILES for 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is CC(C)Cn1c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)nnc1N1CCOCC1.

What is the InChIKey of 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?

The InChIKey is IMJJWICAMWBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S/c1-13(2)11-25-18(24-6-8-29-9-7-24)21-22-19(25)31-12-16-20-17(23-30-16)14-4-3-5-15(10-14)26(27)28/h3-5,10,13H,6-9,11-12H2,1-2H3.

What are the key properties of 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?

4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 445.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 39069417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).