2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one

C15H13N3O — CID 135512474

IUPAC2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C15H13N3O/c19-15-16-14(13-9-5-2-6-10-13)17-18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,17,19)
InChIKeyCAGAOLNKGNVJBS-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.29
Rot. Bonds3

About 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one

2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135512474) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135512474
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C15H13N3O/c19-15-16-14(13-9-5-2-6-10-13)17-18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,17,19)
InChIKeyCAGAOLNKGNVJBS-UHFFFAOYSA-N
XLogP2.29
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one (CID 135512474) is 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one is O=c1[nH]c(-c2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is CAGAOLNKGNVJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15-16-14(13-9-5-2-6-10-13)17-18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,17,19).
What are the key properties of 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one?
2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 251.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).