1-ethyltriazole-4-carbaldehyde

C5H7N3O — CID 14872466

IUPAC1-ethyltriazole-4-carbaldehyde
SMILESCCn1cc(C=O)nn1
InChIInChI=1S/C5H7N3O/c1-2-8-3-5(4-9)6-7-8/h3-4H,2H2,1H3
InChIKeyFSEQIWRKHVDORE-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.11
Rot. Bonds2

About 1-ethyltriazole-4-carbaldehyde

1-ethyltriazole-4-carbaldehyde (PubChem CID 14872466) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyltriazole-4-carbaldehyde
PubChem CID14872466
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-ethyltriazole-4-carbaldehyde
SMILESCCn1cc(C=O)nn1
InChIInChI=1S/C5H7N3O/c1-2-8-3-5(4-9)6-7-8/h3-4H,2H2,1H3
InChIKeyFSEQIWRKHVDORE-UHFFFAOYSA-N
XLogP0.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyltriazole-4-carbaldehyde?
The IUPAC name of 1-ethyltriazole-4-carbaldehyde (CID 14872466) is 1-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 1-ethyltriazole-4-carbaldehyde is CCn1cc(C=O)nn1.
What is the InChIKey of 1-ethyltriazole-4-carbaldehyde?
The InChIKey is FSEQIWRKHVDORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-2-8-3-5(4-9)6-7-8/h3-4H,2H2,1H3.
What are the key properties of 1-ethyltriazole-4-carbaldehyde?
1-ethyltriazole-4-carbaldehyde has a molecular weight of 125.13 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 14872466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).