N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine

C14H18N4 — CID 562811

IUPACN-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine
SMILESCC(C)(C)c1n[nH]nc1/C=N/Cc1ccccc1
InChIInChI=1S/C14H18N4/c1-14(2,3)13-12(16-18-17-13)10-15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17,18)/b15-10+
InChIKeyLQFKVTGKGAGHPH-XNTDXEJSSA-N
MW242.33 g/mol
LogP2.72
Rot. Bonds3

About N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine

N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine (PubChem CID 562811) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine.

Molecular Properties

Compound NameN-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine
PubChem CID562811
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC NameN-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine
SMILESCC(C)(C)c1n[nH]nc1/C=N/Cc1ccccc1
InChIInChI=1S/C14H18N4/c1-14(2,3)13-12(16-18-17-13)10-15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17,18)/b15-10+
InChIKeyLQFKVTGKGAGHPH-XNTDXEJSSA-N
XLogP2.72
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine?
The IUPAC name of N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine (CID 562811) is N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine.
What is the SMILES notation for N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine?
The canonical SMILES for N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine is CC(C)(C)c1n[nH]nc1/C=N/Cc1ccccc1.
What is the InChIKey of N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine?
The InChIKey is LQFKVTGKGAGHPH-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H18N4/c1-14(2,3)13-12(16-18-17-13)10-15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17,18)/b15-10+.
What are the key properties of N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine?
N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine has a molecular weight of 242.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(5-tert-butyl-2H-triazol-4-yl)methanimine is sourced from PubChem (CID 562811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).