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

C5H7N3O2 — CID 10080494

IUPAC1-(2-hydroxyethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CCO)nn1
InChIInChI=1S/C5H7N3O2/c9-2-1-8-3-5(4-10)6-7-8/h3-4,9H,1-2H2
InChIKeyFDUXXELQSVVONT-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.92
Rot. Bonds3

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

1-(2-hydroxyethyl)triazole-4-carbaldehyde (PubChem CID 10080494) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-hydroxyethyl)triazole-4-carbaldehyde
PubChem CID10080494
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name1-(2-hydroxyethyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CCO)nn1
InChIInChI=1S/C5H7N3O2/c9-2-1-8-3-5(4-10)6-7-8/h3-4,9H,1-2H2
InChIKeyFDUXXELQSVVONT-UHFFFAOYSA-N
XLogP-0.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-hydroxyethyl)triazole-4-carbaldehyde (CID 10080494) is 1-(2-hydroxyethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-hydroxyethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-hydroxyethyl)triazole-4-carbaldehyde is O=Cc1cn(CCO)nn1.
What is the InChIKey of 1-(2-hydroxyethyl)triazole-4-carbaldehyde?
The InChIKey is FDUXXELQSVVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c9-2-1-8-3-5(4-10)6-7-8/h3-4,9H,1-2H2.
What are the key properties of 1-(2-hydroxyethyl)triazole-4-carbaldehyde?
1-(2-hydroxyethyl)triazole-4-carbaldehyde has a molecular weight of 141.13 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 10080494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).