5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde

C6H9N3O2 — CID 83872783

IUPAC5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C
InChIInChI=1S/C6H9N3O2/c1-3-11-6-8-7-5(4-10)9(6)2/h4H,3H2,1-2H3
InChIKeyVUELIAUQKNMKLB-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.03
Rot. Bonds3

About 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde

5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83872783) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID83872783
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1C
InChIInChI=1S/C6H9N3O2/c1-3-11-6-8-7-5(4-10)9(6)2/h4H,3H2,1-2H3
InChIKeyVUELIAUQKNMKLB-UHFFFAOYSA-N
XLogP0.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethoxy-4-methyl-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-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde (CID 83872783) is 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde is CCOc1nnc(C=O)n1C.
What is the InChIKey of 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is VUELIAUQKNMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-11-6-8-7-5(4-10)9(6)2/h4H,3H2,1-2H3.
What are the key properties of 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde?
5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 155.16 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83872783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).