1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde

C15H19N3O — CID 82198380

IUPAC1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCCc1ccc(-n2nnc(C=O)c2CC(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-4-12-5-7-13(8-6-12)18-15(9-11(2)3)14(10-19)16-17-18/h5-8,10-11H,4,9H2,1-3H3
InChIKeyYMHPAUAOURJZMY-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.84
Rot. Bonds5

About 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde

1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 82198380) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID82198380
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCCc1ccc(-n2nnc(C=O)c2CC(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-4-12-5-7-13(8-6-12)18-15(9-11(2)3)14(10-19)16-17-18/h5-8,10-11H,4,9H2,1-3H3
InChIKeyYMHPAUAOURJZMY-UHFFFAOYSA-N
XLogP2.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.84
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 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde (CID 82198380) is 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde is CCc1ccc(-n2nnc(C=O)c2CC(C)C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is YMHPAUAOURJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-12-5-7-13(8-6-12)18-15(9-11(2)3)14(10-19)16-17-18/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde?
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 257.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82198380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).