1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde

C11H18N6O4 — CID 162427094

IUPAC1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde
SMILES[N-]=[N+]=NCCOCCOCCOCCn1cc(C=O)nn1
InChIInChI=1S/C11H18N6O4/c12-15-13-1-3-19-5-7-21-8-6-20-4-2-17-9-11(10-18)14-16-17/h9-10H,1-8H2
InChIKeyYKQNLOVCCBOWFC-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.45
Rot. Bonds13

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

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde (PubChem CID 162427094) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde
PubChem CID162427094
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde
SMILES[N-]=[N+]=NCCOCCOCCOCCn1cc(C=O)nn1
InChIInChI=1S/C11H18N6O4/c12-15-13-1-3-19-5-7-21-8-6-20-4-2-17-9-11(10-18)14-16-17/h9-10H,1-8H2
InChIKeyYKQNLOVCCBOWFC-UHFFFAOYSA-N
XLogP0.45
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde (CID 162427094) is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde is [N-]=[N+]=NCCOCCOCCOCCn1cc(C=O)nn1.
What is the InChIKey of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde?
The InChIKey is YKQNLOVCCBOWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4/c12-15-13-1-3-19-5-7-21-8-6-20-4-2-17-9-11(10-18)14-16-17/h9-10H,1-8H2.
What are the key properties of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde?
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde has a molecular weight of 298.30 g/mol, XLogP of 0.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 162427094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).