1-(2-ethoxyethyl)triazole-4-carbaldehyde

C7H11N3O2 — CID 66215370

IUPAC1-(2-ethoxyethyl)triazole-4-carbaldehyde
SMILESCCOCCn1cc(C=O)nn1
InChIInChI=1S/C7H11N3O2/c1-2-12-4-3-10-5-7(6-11)8-9-10/h5-6H,2-4H2,1H3
InChIKeyBUTDPEQHKNRYSQ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.13
Rot. Bonds5

About 1-(2-ethoxyethyl)triazole-4-carbaldehyde

1-(2-ethoxyethyl)triazole-4-carbaldehyde (PubChem CID 66215370) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-ethoxyethyl)triazole-4-carbaldehyde
PubChem CID66215370
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-(2-ethoxyethyl)triazole-4-carbaldehyde
SMILESCCOCCn1cc(C=O)nn1
InChIInChI=1S/C7H11N3O2/c1-2-12-4-3-10-5-7(6-11)8-9-10/h5-6H,2-4H2,1H3
InChIKeyBUTDPEQHKNRYSQ-UHFFFAOYSA-N
XLogP0.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-ethoxyethyl)triazole-4-carbaldehyde (CID 66215370) is 1-(2-ethoxyethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-ethoxyethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-ethoxyethyl)triazole-4-carbaldehyde is CCOCCn1cc(C=O)nn1.
What is the InChIKey of 1-(2-ethoxyethyl)triazole-4-carbaldehyde?
The InChIKey is BUTDPEQHKNRYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-12-4-3-10-5-7(6-11)8-9-10/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)triazole-4-carbaldehyde?
1-(2-ethoxyethyl)triazole-4-carbaldehyde has a molecular weight of 169.18 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66215370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).