N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide

C21H16N4O — CID 4829684

IUPACN-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide
SMILES[O-][N+](=Cc1ccccc1-n1nncc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N4O/c26-24(19-12-5-2-6-13-19)16-18-11-7-8-14-20(18)25-21(15-22-23-25)17-9-3-1-4-10-17/h1-16H
InChIKeyPKRIMLGTVQCXFG-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.20
Rot. Bonds4

About N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide

N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide (PubChem CID 4829684) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide
PubChem CID4829684
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC NameN-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide
SMILES[O-][N+](=Cc1ccccc1-n1nncc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N4O/c26-24(19-12-5-2-6-13-19)16-18-11-7-8-14-20(18)25-21(15-22-23-25)17-9-3-1-4-10-17/h1-16H
InChIKeyPKRIMLGTVQCXFG-UHFFFAOYSA-N
XLogP4.20
TPSA56.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide?
The IUPAC name of N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide (CID 4829684) is N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide.
What is the SMILES notation for N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide?
The canonical SMILES for N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide is [O-][N+](=Cc1ccccc1-n1nncc1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide?
The InChIKey is PKRIMLGTVQCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c26-24(19-12-5-2-6-13-19)16-18-11-7-8-14-20(18)25-21(15-22-23-25)17-9-3-1-4-10-17/h1-16H.
What are the key properties of N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide?
N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide has a molecular weight of 340.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-[2-(5-phenyltriazol-1-yl)phenyl]methanimine oxide is sourced from PubChem (CID 4829684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).