5-ethyl-1H-1,2,4-triazole-3-carbaldehyde

C5H7N3O — CID 55263309

IUPAC5-ethyl-1H-1,2,4-triazole-3-carbaldehyde
SMILESCCc1nc(C=O)n[nH]1
InChIInChI=1S/C5H7N3O/c1-2-4-6-5(3-9)8-7-4/h3H,2H2,1H3,(H,6,7,8)
InChIKeyFQKAAHZMBZIOFY-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.18
Rot. Bonds2

About 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde

5-ethyl-1H-1,2,4-triazole-3-carbaldehyde (PubChem CID 55263309) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-1H-1,2,4-triazole-3-carbaldehyde
PubChem CID55263309
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name5-ethyl-1H-1,2,4-triazole-3-carbaldehyde
SMILESCCc1nc(C=O)n[nH]1
InChIInChI=1S/C5H7N3O/c1-2-4-6-5(3-9)8-7-4/h3H,2H2,1H3,(H,6,7,8)
InChIKeyFQKAAHZMBZIOFY-UHFFFAOYSA-N
XLogP0.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde (CID 55263309) is 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde is CCc1nc(C=O)n[nH]1.
What is the InChIKey of 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde?
The InChIKey is FQKAAHZMBZIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-2-4-6-5(3-9)8-7-4/h3H,2H2,1H3,(H,6,7,8).
What are the key properties of 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde?
5-ethyl-1H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 125.13 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 55263309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).