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

C9H9N3O — CID 135744728

IUPAC2-benzyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1Cc1ccccc1
InChIInChI=1S/C9H9N3O/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13)
InChIKeyZCTFKQLIGBGEDD-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.62
Rot. Bonds2

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

2-benzyl-4H-1,2,4-triazol-3-one (PubChem CID 135744728) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-benzyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4H-1,2,4-triazol-3-one
PubChem CID135744728
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-benzyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1Cc1ccccc1
InChIInChI=1S/C9H9N3O/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13)
InChIKeyZCTFKQLIGBGEDD-UHFFFAOYSA-N
XLogP0.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-4H-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-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4H-1,2,4-triazol-3-one (CID 135744728) is 2-benzyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4H-1,2,4-triazol-3-one?
The InChIKey is ZCTFKQLIGBGEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13).
What are the key properties of 2-benzyl-4H-1,2,4-triazol-3-one?
2-benzyl-4H-1,2,4-triazol-3-one has a molecular weight of 175.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135744728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).