1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide

C21H17N4O+ — CID 135709570

IUPAC1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide
SMILES[O-][N+](=Cc1ccccc1)c1ccccc1-[n+]1[nH]ncc1-c1ccccc1
InChIInChI=1S/C21H16N4O/c26-24(16-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-21(15-22-23-25)18-11-5-2-6-12-18/h1-16H/p+1
InChIKeyOCBNTVKUSLSSJY-UHFFFAOYSA-O
MW341.39 g/mol
LogP3.61
Rot. Bonds4

About 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide

1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide (PubChem CID 135709570) has the molecular formula C21H17N4O+ and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide.

Molecular Properties

Compound Name1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide
PubChem CID135709570
Molecular FormulaC21H17N4O+
Molecular Weight341.39 g/mol
Exact Mass341.14
IUPAC Name1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide
SMILES[O-][N+](=Cc1ccccc1)c1ccccc1-[n+]1[nH]ncc1-c1ccccc1
InChIInChI=1S/C21H16N4O/c26-24(16-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-21(15-22-23-25)18-11-5-2-6-12-18/h1-16H/p+1
InChIKeyOCBNTVKUSLSSJY-UHFFFAOYSA-O
XLogP3.61
TPSA58.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide?
The IUPAC name of 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide (CID 135709570) is 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide.
What is the SMILES notation for 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide?
The canonical SMILES for 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide is [O-][N+](=Cc1ccccc1)c1ccccc1-[n+]1[nH]ncc1-c1ccccc1.
What is the InChIKey of 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide?
The InChIKey is OCBNTVKUSLSSJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N4O/c26-24(16-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25-21(15-22-23-25)18-11-5-2-6-12-18/h1-16H/p+1.
What are the key properties of 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide?
1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide has a molecular weight of 341.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-(5-phenyl-2H-triazol-1-ium-1-yl)phenyl]methanimine oxide is sourced from PubChem (CID 135709570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).