1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde

C8H13N3O3 — CID 66214196

IUPAC1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde
SMILESCOCCOCCn1cc(C=O)nn1
InChIInChI=1S/C8H13N3O3/c1-13-4-5-14-3-2-11-6-8(7-12)9-10-11/h6-7H,2-5H2,1H3
InChIKeyZOONJJGGOSEDGI-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.25
Rot. Bonds7

About 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde

1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde (PubChem CID 66214196) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde
PubChem CID66214196
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde
SMILESCOCCOCCn1cc(C=O)nn1
InChIInChI=1S/C8H13N3O3/c1-13-4-5-14-3-2-11-6-8(7-12)9-10-11/h6-7H,2-5H2,1H3
InChIKeyZOONJJGGOSEDGI-UHFFFAOYSA-N
XLogP-0.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methoxyethoxy)ethyl]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-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde (CID 66214196) is 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde is COCCOCCn1cc(C=O)nn1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde?
The InChIKey is ZOONJJGGOSEDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-13-4-5-14-3-2-11-6-8(7-12)9-10-11/h6-7H,2-5H2,1H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde?
1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde has a molecular weight of 199.21 g/mol, XLogP of -0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66214196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).