1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde

C11H10ClN3O2 — CID 66215814

IUPAC1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOc2cccc(Cl)c2)nn1
InChIInChI=1S/C11H10ClN3O2/c12-9-2-1-3-11(6-9)17-5-4-15-7-10(8-16)13-14-15/h1-3,6-8H,4-5H2
InChIKeyQYVGSVRTCKVQGE-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.82
Rot. Bonds5

About 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde

1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde (PubChem CID 66215814) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
PubChem CID66215814
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOc2cccc(Cl)c2)nn1
InChIInChI=1S/C11H10ClN3O2/c12-9-2-1-3-11(6-9)17-5-4-15-7-10(8-16)13-14-15/h1-3,6-8H,4-5H2
InChIKeyQYVGSVRTCKVQGE-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-chlorophenoxy)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-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde (CID 66215814) is 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde is O=Cc1cn(CCOc2cccc(Cl)c2)nn1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde?
The InChIKey is QYVGSVRTCKVQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-9-2-1-3-11(6-9)17-5-4-15-7-10(8-16)13-14-15/h1-3,6-8H,4-5H2.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde?
1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde has a molecular weight of 251.67 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66215814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).