4-cyclobutyl-1,2,4-triazole-3-carbaldehyde

C7H9N3O — CID 83872512

IUPAC4-cyclobutyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1C1CCC1
InChIInChI=1S/C7H9N3O/c11-4-7-9-8-5-10(7)6-2-1-3-6/h4-6H,1-3H2
InChIKeyZOKANQFGVJKLQX-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.82
Rot. Bonds2

About 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde

4-cyclobutyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83872512) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-cyclobutyl-1,2,4-triazole-3-carbaldehyde
PubChem CID83872512
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name4-cyclobutyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1C1CCC1
InChIInChI=1S/C7H9N3O/c11-4-7-9-8-5-10(7)6-2-1-3-6/h4-6H,1-3H2
InChIKeyZOKANQFGVJKLQX-UHFFFAOYSA-N
XLogP0.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.82
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 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde (CID 83872512) is 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde is O=Cc1nncn1C1CCC1.
What is the InChIKey of 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is ZOKANQFGVJKLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c11-4-7-9-8-5-10(7)6-2-1-3-6/h4-6H,1-3H2.
What are the key properties of 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde?
4-cyclobutyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 151.17 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83872512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).