2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C17H10N6O6S — CID 166436144

About 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 166436144) has the molecular formula C17H10N6O6S and a molecular weight of 426.37 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
• PubChem CID: 166436144
• Molecular Formula: C17H10N6O6S
• Molecular Weight: 426.37 g/mol
• Exact Mass: 426.04
• IUPAC Name: 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1cccc(-c2nnc(CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)o2)c1
• InChI: InChI=1S/C17H10N6O6S/c24-22(25)12-5-1-3-10(7-12)15-19-18-14(28-15)9-30-17-21-20-16(29-17)11-4-2-6-13(8-11)23(26)27/h1-8H,9H2
• InChIKey: LADDPDXHPGEFGJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 164.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.37
LogP ≤ 5	3.90
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 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 166436144) is 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)o2)c1.

What is the InChIKey of 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?

The InChIKey is LADDPDXHPGEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O6S/c24-22(25)12-5-1-3-10(7-12)15-19-18-14(28-15)9-30-17-21-20-16(29-17)11-4-2-6-13(8-11)23(26)27/h1-8H,9H2.

What are the key properties of 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?

2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 426.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 166436144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).