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

C6H7N3O — CID 83872252

IUPAC4-cyclopropyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1C1CC1
InChIInChI=1S/C6H7N3O/c10-3-6-8-7-4-9(6)5-1-2-5/h3-5H,1-2H2
InChIKeyAZNXERIJHYHENT-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.43
Rot. Bonds2

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

4-cyclopropyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83872252) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-1,2,4-triazole-3-carbaldehyde
PubChem CID83872252
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name4-cyclopropyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1C1CC1
InChIInChI=1S/C6H7N3O/c10-3-6-8-7-4-9(6)5-1-2-5/h3-5H,1-2H2
InChIKeyAZNXERIJHYHENT-UHFFFAOYSA-N
XLogP0.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-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-cyclopropyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde (CID 83872252) is 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde is O=Cc1nncn1C1CC1.
What is the InChIKey of 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is AZNXERIJHYHENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c10-3-6-8-7-4-9(6)5-1-2-5/h3-5H,1-2H2.
What are the key properties of 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde?
4-cyclopropyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 137.14 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83872252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).