1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde

C15H19N3O2 — CID 82209374

IUPAC1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1CCCOc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-2-7-15-14(12-19)16-17-18(15)10-6-11-20-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyBAORIBGYUMCTLP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.51
Rot. Bonds8

About 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde

1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde (PubChem CID 82209374) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
PubChem CID82209374
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1CCCOc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-2-7-15-14(12-19)16-17-18(15)10-6-11-20-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyBAORIBGYUMCTLP-UHFFFAOYSA-N
XLogP2.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.51
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-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde (CID 82209374) is 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1CCCOc1ccccc1.
What is the InChIKey of 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde?
The InChIKey is BAORIBGYUMCTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-7-15-14(12-19)16-17-18(15)10-6-11-20-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde?
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82209374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).