5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde

C3H3N3O2 — CID 135985157

IUPAC5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8)
InChIKeyYLAKZWGIZJMOJV-UHFFFAOYSA-N
MW113.08 g/mol
LogP-1.09
Rot. Bonds1

About 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde

5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde (PubChem CID 135985157) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
PubChem CID135985157
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8)
InChIKeyYLAKZWGIZJMOJV-UHFFFAOYSA-N
XLogP-1.09
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-oxo-1,4-dihydro-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 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde (CID 135985157) is 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde is O=Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde?
The InChIKey is YLAKZWGIZJMOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8).
What are the key properties of 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde?
5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde has a molecular weight of 113.08 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 135985157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).