1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde

C17H21N3O2 — CID 82200474

IUPAC1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
SMILESCCCCOc1ccc(-n2nnc(C=O)c2C2CCC2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-3-11-22-15-9-7-14(8-10-15)20-17(13-5-4-6-13)16(12-21)18-19-20/h7-10,12-13H,2-6,11H2,1H3
InChIKeyNLZPLTKDNXMEEG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.53
Rot. Bonds7

About 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde

1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde (PubChem CID 82200474) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
PubChem CID82200474
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
SMILESCCCCOc1ccc(-n2nnc(C=O)c2C2CCC2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-3-11-22-15-9-7-14(8-10-15)20-17(13-5-4-6-13)16(12-21)18-19-20/h7-10,12-13H,2-6,11H2,1H3
InChIKeyNLZPLTKDNXMEEG-UHFFFAOYSA-N
XLogP3.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.53
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-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde (CID 82200474) is 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde is CCCCOc1ccc(-n2nnc(C=O)c2C2CCC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
The InChIKey is NLZPLTKDNXMEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-3-11-22-15-9-7-14(8-10-15)20-17(13-5-4-6-13)16(12-21)18-19-20/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde?
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde has a molecular weight of 299.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde is sourced from PubChem (CID 82200474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).