5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde

C14H17N3O3 — CID 82207379

IUPAC5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
SMILESCCOc1ccc(OCc2c(C=O)nnn2CC)cc1
InChIInChI=1S/C14H17N3O3/c1-3-17-14(13(9-18)15-16-17)10-20-12-7-5-11(6-8-12)19-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyZVGSVBNKIGJCSB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.09
Rot. Bonds7

About 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde

5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde (PubChem CID 82207379) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
PubChem CID82207379
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
SMILESCCOc1ccc(OCc2c(C=O)nnn2CC)cc1
InChIInChI=1S/C14H17N3O3/c1-3-17-14(13(9-18)15-16-17)10-20-12-7-5-11(6-8-12)19-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyZVGSVBNKIGJCSB-UHFFFAOYSA-N
XLogP2.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-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 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde?
The IUPAC name of 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde (CID 82207379) is 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde is CCOc1ccc(OCc2c(C=O)nnn2CC)cc1.
What is the InChIKey of 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde?
The InChIKey is ZVGSVBNKIGJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-17-14(13(9-18)15-16-17)10-20-12-7-5-11(6-8-12)19-4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde?
5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde has a molecular weight of 275.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 82207379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).