2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one

C17H17N3O — CID 3652186

IUPAC2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C17H17N3O/c1-13-8-10-16(11-9-13)20-14(2)18-19(17(20)21)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyRGRBBCHHTKHCNA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.70
Rot. Bonds3

About 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one

2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 3652186) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID3652186
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C17H17N3O/c1-13-8-10-16(11-9-13)20-14(2)18-19(17(20)21)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyRGRBBCHHTKHCNA-UHFFFAOYSA-N
XLogP2.70
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-5-methyl-4-(4-methylphenyl)-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-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 3652186) is 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2c(C)nn(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is RGRBBCHHTKHCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-8-10-16(11-9-13)20-14(2)18-19(17(20)21)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 279.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).