5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde

C17H23N3O2 — CID 82208359

IUPAC5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCCc1ccc(OCc2c(C=O)nnn2CCC(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-14-5-7-15(8-6-14)22-12-17-16(11-21)18-19-20(17)10-9-13(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3
InChIKeyYMYOYRNUXSVSGF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.28
Rot. Bonds8

About 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde

5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde (PubChem CID 82208359) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
PubChem CID82208359
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCCc1ccc(OCc2c(C=O)nnn2CCC(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-14-5-7-15(8-6-14)22-12-17-16(11-21)18-19-20(17)10-9-13(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3
InChIKeyYMYOYRNUXSVSGF-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde (CID 82208359) is 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde is CCc1ccc(OCc2c(C=O)nnn2CCC(C)C)cc1.
What is the InChIKey of 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
The InChIKey is YMYOYRNUXSVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-14-5-7-15(8-6-14)22-12-17-16(11-21)18-19-20(17)10-9-13(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3.
What are the key properties of 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).