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

C14H18N4O2 — CID 90675517

IUPACN-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
SMILESCOc1ccc(-n2cc(/C=[N+](\[O-])C(C)(C)C)nn2)cc1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)18(19)10-11-9-17(16-15-11)12-5-7-13(20-4)8-6-12/h5-10H,1-4H3/b18-10-
InChIKeyILHJWLVHUHLQIC-ZDLGFXPLSA-N
MW274.32 g/mol
LogP2.00
Rot. Bonds3

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

N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide (PubChem CID 90675517) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
PubChem CID90675517
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
SMILESCOc1ccc(-n2cc(/C=[N+](\[O-])C(C)(C)C)nn2)cc1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)18(19)10-11-9-17(16-15-11)12-5-7-13(20-4)8-6-12/h5-10H,1-4H3/b18-10-
InChIKeyILHJWLVHUHLQIC-ZDLGFXPLSA-N
XLogP2.00
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.00
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-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide (CID 90675517) is N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide is COc1ccc(-n2cc(/C=[N+](\[O-])C(C)(C)C)nn2)cc1.
What is the InChIKey of N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
The InChIKey is ILHJWLVHUHLQIC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)18(19)10-11-9-17(16-15-11)12-5-7-13(20-4)8-6-12/h5-10H,1-4H3/b18-10-.
What are the key properties of N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide?
N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide has a molecular weight of 274.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide is sourced from PubChem (CID 90675517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).