2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C23H18N6O3S — CID 43024020

About 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 43024020) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 43024020
• Molecular Formula: C23H18N6O3S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.12
• IUPAC Name: 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: Cc1cc(C)c2c(-c3ccccc3)nc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2n1
• InChI: InChI=1S/C23H18N6O3S/c1-14-12-15(2)27-28-21(14)20(16-6-4-3-5-7-16)24-23(28)33-13-19-25-26-22(32-19)17-8-10-18(11-9-17)29(30)31/h3-12H,13H2,1-2H3
• InChIKey: OUDSUEXHBNRUJX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 112.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 43024020) is 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1cc(C)c2c(-c3ccccc3)nc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2n1.

What is the InChIKey of 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is OUDSUEXHBNRUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c1-14-12-15(2)27-28-21(14)20(16-6-4-3-5-7-16)24-23(28)33-13-19-25-26-22(32-19)17-8-10-18(11-9-17)29(30)31/h3-12H,13H2,1-2H3.

What are the key properties of 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 458.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43024020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).