5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol

C22H17N7O5 — CID 177371577

About 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol

5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol (PubChem CID 177371577) has the molecular formula C22H17N7O5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol.

Molecular Properties

• Compound Name: 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol
• PubChem CID: 177371577
• Molecular Formula: C22H17N7O5
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.13
• IUPAC Name: 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol
• SMILES: O=[N+]([O-])c1ccc(NCc2cn(Cc3ccc(Oc4ccccc4)c(O)c3)nn2)c2nonc12
• InChI: InChI=1S/C22H17N7O5/c30-19-10-14(6-9-20(19)33-16-4-2-1-3-5-16)12-28-13-15(24-27-28)11-23-17-7-8-18(29(31)32)22-21(17)25-34-26-22/h1-10,13,23,30H,11-12H2
• InChIKey: ZNMODSHQFNOZTM-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 154.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol?

The IUPAC name of 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol (CID 177371577) is 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol.

What is the SMILES notation for 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol?

The canonical SMILES for 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol is O=[N+]([O-])c1ccc(NCc2cn(Cc3ccc(Oc4ccccc4)c(O)c3)nn2)c2nonc12.

What is the InChIKey of 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol?

The InChIKey is ZNMODSHQFNOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O5/c30-19-10-14(6-9-20(19)33-16-4-2-1-3-5-16)12-28-13-15(24-27-28)11-23-17-7-8-18(29(31)32)22-21(17)25-34-26-22/h1-10,13,23,30H,11-12H2.

What are the key properties of 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol?

5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol has a molecular weight of 459.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol is sourced from PubChem (CID 177371577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).