5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde

C18H25N3O2 — CID 94945193

IUPAC5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1CCCOc1ccc(CC)cc1
InChIInChI=1S/C18H25N3O2/c1-3-5-7-18-17(14-22)19-20-21(18)12-6-13-23-16-10-8-15(4-2)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeyWBXKZQKWFAIAGN-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.46
Rot. Bonds10

About 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde

5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde (PubChem CID 94945193) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
PubChem CID94945193
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1CCCOc1ccc(CC)cc1
InChIInChI=1S/C18H25N3O2/c1-3-5-7-18-17(14-22)19-20-21(18)12-6-13-23-16-10-8-15(4-2)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeyWBXKZQKWFAIAGN-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.46
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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Related Compounds

5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208359
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209464
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde (CID 94945193) is 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1CCCOc1ccc(CC)cc1.
What is the InChIKey of 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde?
The InChIKey is WBXKZQKWFAIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-5-7-18-17(14-22)19-20-21(18)12-6-13-23-16-10-8-15(4-2)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3.
What are the key properties of 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde?
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde has a molecular weight of 315.42 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94945193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).