5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde

C15H17N3O — CID 82204671

IUPAC5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde
SMILESC=CCn1nnc(C=O)c1CCc1ccc(C)cc1
InChIInChI=1S/C15H17N3O/c1-3-10-18-15(14(11-19)16-17-18)9-8-13-6-4-12(2)5-7-13/h3-7,11H,1,8-10H2,2H3
InChIKeyMVZNNPDKJUJKJA-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.37
Rot. Bonds6

About 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde

5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde (PubChem CID 82204671) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde
PubChem CID82204671
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde
SMILESC=CCn1nnc(C=O)c1CCc1ccc(C)cc1
InChIInChI=1S/C15H17N3O/c1-3-10-18-15(14(11-19)16-17-18)9-8-13-6-4-12(2)5-7-13/h3-7,11H,1,8-10H2,2H3
InChIKeyMVZNNPDKJUJKJA-UHFFFAOYSA-N
XLogP2.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208736
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858
1-prop-2-enyltriazole-4,5-dicarbaldehyde
CID 173463571
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
[1-ethyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanamine
CID 82207508
[5-[2-(4-methylphenyl)ethyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210815
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203300
[1-(3-methylbutyl)-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanamine
CID 82208453
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde?
The IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde (CID 82204671) is 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde?
The canonical SMILES for 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde is C=CCn1nnc(C=O)c1CCc1ccc(C)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde?
The InChIKey is MVZNNPDKJUJKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-3-10-18-15(14(11-19)16-17-18)9-8-13-6-4-12(2)5-7-13/h3-7,11H,1,8-10H2,2H3.
What are the key properties of 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde?
5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde has a molecular weight of 255.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde is sourced from PubChem (CID 82204671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).