5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde

C17H23N3O2 — CID 82205731

IUPAC5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
SMILESCCCCCn1nnc(C=O)c1Cc1ccc(OCC)cc1
InChIInChI=1S/C17H23N3O2/c1-3-5-6-11-20-17(16(13-21)18-19-20)12-14-7-9-15(10-8-14)22-4-2/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyMAXMPCUKTPYQDK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.27
Rot. Bonds9

About 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde

5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde (PubChem CID 82205731) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
PubChem CID82205731
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
SMILESCCCCCn1nnc(C=O)c1Cc1ccc(OCC)cc1
InChIInChI=1S/C17H23N3O2/c1-3-5-6-11-20-17(16(13-21)18-19-20)12-14-7-9-15(10-8-14)22-4-2/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyMAXMPCUKTPYQDK-UHFFFAOYSA-N
XLogP3.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.27
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

1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
CID 82207379
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 94946173
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde (CID 82205731) is 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde is CCCCCn1nnc(C=O)c1Cc1ccc(OCC)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde?
The InChIKey is MAXMPCUKTPYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-5-6-11-20-17(16(13-21)18-19-20)12-14-7-9-15(10-8-14)22-4-2/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde?
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde is sourced from PubChem (CID 82205731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).