5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde

C20H21N3O — CID 94944858

IUPAC5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(CCCc2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C20H21N3O/c24-16-19-20(14-13-18-10-5-2-6-11-18)23(22-21-19)15-7-12-17-8-3-1-4-9-17/h1-6,8-11,16H,7,12-15H2
InChIKeyOCADIKMKBHYXNN-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.51
Rot. Bonds8

About 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde

5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde (PubChem CID 94944858) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
PubChem CID94944858
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(CCCc2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C20H21N3O/c24-16-19-20(14-13-18-10-5-2-6-11-18)23(22-21-19)15-7-12-17-8-3-1-4-9-17/h1-6,8-11,16H,7,12-15H2
InChIKeyOCADIKMKBHYXNN-UHFFFAOYSA-N
XLogP3.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
[5-benzyl-1-(3-phenylpropyl)triazol-4-yl]methanol
CID 94944856
5-benzyl-1-methyltriazole-4-carbaldehyde
CID 82207724
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208736
5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde
CID 82204671
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
[5-ethyl-1-(3-phenylpropyl)triazol-4-yl]methanamine
CID 82208944

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde (CID 94944858) is 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde is O=Cc1nnn(CCCc2ccccc2)c1CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
The InChIKey is OCADIKMKBHYXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c24-16-19-20(14-13-18-10-5-2-6-11-18)23(22-21-19)15-7-12-17-8-3-1-4-9-17/h1-6,8-11,16H,7,12-15H2.
What are the key properties of 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde has a molecular weight of 319.41 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94944858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).