5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde

C15H19N3O2 — CID 82195983

IUPAC5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1ccc(OCC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-5-6-15-14(11-19)16-17-18(15)12-7-9-13(10-8-12)20-4-2/h7-11H,3-6H2,1-2H3
InChIKeyPUIGYZQAQPGNKD-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.82
Rot. Bonds7

About 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde

5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82195983) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
PubChem CID82195983
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1ccc(OCC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-5-6-15-14(11-19)16-17-18(15)12-7-9-13(10-8-12)20-4-2/h7-11H,3-6H2,1-2H3
InChIKeyPUIGYZQAQPGNKD-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'}

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Related Compounds

5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 94936891
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
CID 82207379

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde (CID 82195983) is 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1-c1ccc(OCC)cc1.
What is the InChIKey of 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is PUIGYZQAQPGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-5-6-15-14(11-19)16-17-18(15)12-7-9-13(10-8-12)20-4-2/h7-11H,3-6H2,1-2H3.
What are the key properties of 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde?
5-butyl-1-(4-ethoxyphenyl)triazole-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 5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82195983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).