1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde

C17H23N3O2 — CID 82206052

IUPAC1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1COc1ccc(C)cc1
InChIInChI=1S/C17H23N3O2/c1-3-4-5-6-11-20-17(16(12-21)18-19-20)13-22-15-9-7-14(2)8-10-15/h7-10,12H,3-6,11,13H2,1-2H3
InChIKeyNERLLGQJVAQAMK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.56
Rot. Bonds9

About 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde

1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde (PubChem CID 82206052) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
PubChem CID82206052
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1COc1ccc(C)cc1
InChIInChI=1S/C17H23N3O2/c1-3-4-5-6-11-20-17(16(12-21)18-19-20)13-22-15-9-7-14(2)8-10-15/h7-10,12H,3-6,11,13H2,1-2H3
InChIKeyNERLLGQJVAQAMK-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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-carbonitrile
CID 82206051
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
CID 82207379
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208359
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde (CID 82206052) is 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde is CCCCCCn1nnc(C=O)c1COc1ccc(C)cc1.
What is the InChIKey of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde?
The InChIKey is NERLLGQJVAQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-4-5-6-11-20-17(16(12-21)18-19-20)13-22-15-9-7-14(2)8-10-15/h7-10,12H,3-6,11,13H2,1-2H3.
What are the key properties of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde?
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82206052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).