1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde

C15H19N3O2 — CID 82200450

IUPAC1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
SMILESCCCCOc1ccc(-n2nnc(C=O)c2CC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-5-10-20-13-8-6-12(7-9-13)18-15(4-2)14(11-19)16-17-18/h6-9,11H,3-5,10H2,1-2H3
InChIKeyPQJHBTVHDLMKDK-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.82
Rot. Bonds7

About 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde

1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde (PubChem CID 82200450) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
PubChem CID82200450
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
SMILESCCCCOc1ccc(-n2nnc(C=O)c2CC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-5-10-20-13-8-6-12(7-9-13)18-15(4-2)14(11-19)16-17-18/h6-9,11H,3-5,10H2,1-2H3
InChIKeyPQJHBTVHDLMKDK-UHFFFAOYSA-N
XLogP2.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.82
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-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
3-(4-hexoxyphenyl)triazole-4-carbaldehyde
CID 82363737
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde (CID 82200450) is 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde is CCCCOc1ccc(-n2nnc(C=O)c2CC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
The InChIKey is PQJHBTVHDLMKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-5-10-20-13-8-6-12(7-9-13)18-15(4-2)14(11-19)16-17-18/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde?
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde is sourced from PubChem (CID 82200450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).