4-benzyl-1,2,4-triazole-3-carbaldehyde

C10H9N3O — CID 83383320

IUPAC4-benzyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1Cc1ccccc1
InChIInChI=1S/C10H9N3O/c14-7-10-12-11-8-13(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyHPXAYPCPSBFHHE-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.14
Rot. Bonds3

About 4-benzyl-1,2,4-triazole-3-carbaldehyde

4-benzyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83383320) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-benzyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-benzyl-1,2,4-triazole-3-carbaldehyde
PubChem CID83383320
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name4-benzyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1Cc1ccccc1
InChIInChI=1S/C10H9N3O/c14-7-10-12-11-8-13(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyHPXAYPCPSBFHHE-UHFFFAOYSA-N
XLogP1.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-benzyl-1,2,4-triazole-3-carbaldehyde 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 4-benzyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-benzyl-1,2,4-triazole-3-carbaldehyde (CID 83383320) is 4-benzyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-benzyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-benzyl-1,2,4-triazole-3-carbaldehyde is O=Cc1nncn1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is HPXAYPCPSBFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c14-7-10-12-11-8-13(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of 4-benzyl-1,2,4-triazole-3-carbaldehyde?
4-benzyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 187.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83383320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).