2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C23H28N4O — CID 135771206

IUPAC2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/n2cnnc2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H28N4O/c1-22(2,3)18-12-17(20(28)19(13-18)23(4,5)6)14-25-27-15-24-26-21(27)16-10-8-7-9-11-16/h7-15,28H,1-6H3/b25-14+
InChIKeyGWRAORLOPFPZBQ-AFUMVMLFSA-N
MW376.50 g/mol
LogP5.13
Rot. Bonds3

About 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 135771206) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID135771206
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/n2cnnc2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H28N4O/c1-22(2,3)18-12-17(20(28)19(13-18)23(4,5)6)14-25-27-15-24-26-21(27)16-10-8-7-9-11-16/h7-15,28H,1-6H3/b25-14+
InChIKeyGWRAORLOPFPZBQ-AFUMVMLFSA-N
XLogP5.13
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol 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 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 135771206) is 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is CC(C)(C)c1cc(/C=N/n2cnnc2-c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is GWRAORLOPFPZBQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H28N4O/c1-22(2,3)18-12-17(20(28)19(13-18)23(4,5)6)14-25-27-15-24-26-21(27)16-10-8-7-9-11-16/h7-15,28H,1-6H3/b25-14+.
What are the key properties of 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 376.50 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 135771206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).