2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one

C25H25N3O — CID 71652652

IUPAC2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3)nn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H25N3O/c1-25(2,3)21-14-16-22(17-15-21)28-23(20-12-8-5-9-13-20)26-27(24(28)29)18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3
InChIKeyAXHFMTWRNSHROR-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.05
Rot. Bonds4

About 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one

2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one (PubChem CID 71652652) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one
PubChem CID71652652
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3)nn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H25N3O/c1-25(2,3)21-14-16-22(17-15-21)28-23(20-12-8-5-9-13-20)26-27(24(28)29)18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3
InChIKeyAXHFMTWRNSHROR-UHFFFAOYSA-N
XLogP5.05
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one 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-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one (CID 71652652) is 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one is CC(C)(C)c1ccc(-n2c(-c3ccccc3)nn(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one?
The InChIKey is AXHFMTWRNSHROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-25(2,3)21-14-16-22(17-15-21)28-23(20-12-8-5-9-13-20)26-27(24(28)29)18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3.
What are the key properties of 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one?
2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one has a molecular weight of 383.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-tert-butylphenyl)-5-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71652652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).