1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde

C8H11N3O2 — CID 66214969

IUPAC1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CC2CCCO2)nn1
InChIInChI=1S/C8H11N3O2/c12-6-7-4-11(10-9-7)5-8-2-1-3-13-8/h4,6,8H,1-3,5H2
InChIKeyRYDQBFKCXIUUJP-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.27
Rot. Bonds3

About 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde

1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde (PubChem CID 66214969) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde
PubChem CID66214969
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CC2CCCO2)nn1
InChIInChI=1S/C8H11N3O2/c12-6-7-4-11(10-9-7)5-8-2-1-3-13-8/h4,6,8H,1-3,5H2
InChIKeyRYDQBFKCXIUUJP-UHFFFAOYSA-N
XLogP0.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(oxolan-2-ylmethyl)triazole-4-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 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde (CID 66214969) is 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde is O=Cc1cn(CC2CCCO2)nn1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde?
The InChIKey is RYDQBFKCXIUUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-6-7-4-11(10-9-7)5-8-2-1-3-13-8/h4,6,8H,1-3,5H2.
What are the key properties of 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde?
1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde has a molecular weight of 181.19 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66214969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).