N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide

C17H16N4O2 — CID 90675511

IUPACN-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
SMILESCOc1ccc(-n2cc(/C=[N+](\[O-])Cc3ccccc3)nn2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-17-9-7-16(8-10-17)21-13-15(18-19-21)12-20(22)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-12-
InChIKeyGVAAVORQLXLLMO-NDENLUEZSA-N
MW308.34 g/mol
LogP2.41
Rot. Bonds5

About N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide

N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide (PubChem CID 90675511) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
PubChem CID90675511
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
SMILESCOc1ccc(-n2cc(/C=[N+](\[O-])Cc3ccccc3)nn2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-17-9-7-16(8-10-17)21-13-15(18-19-21)12-20(22)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-12-
InChIKeyGVAAVORQLXLLMO-NDENLUEZSA-N
XLogP2.41
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide (CID 90675511) is N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide is COc1ccc(-n2cc(/C=[N+](\[O-])Cc3ccccc3)nn2)cc1.
What is the InChIKey of N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
The InChIKey is GVAAVORQLXLLMO-NDENLUEZSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-17-9-7-16(8-10-17)21-13-15(18-19-21)12-20(22)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b20-12-.
What are the key properties of N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide has a molecular weight of 308.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide is sourced from PubChem (CID 90675511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).