1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde

C16H21N3O2 — CID 82205393

IUPAC1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1CCCOc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-3-11-19-16(15(13-20)17-18-19)10-7-12-21-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3
InChIKeyGEZLJKBQMQVCAF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.90
Rot. Bonds9

About 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde

1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde (PubChem CID 82205393) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
PubChem CID82205393
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1CCCOc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-3-11-19-16(15(13-20)17-18-19)10-7-12-21-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3
InChIKeyGEZLJKBQMQVCAF-UHFFFAOYSA-N
XLogP2.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.90
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-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
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
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde (CID 82205393) is 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde is CCCCn1nnc(C=O)c1CCCOc1ccccc1.
What is the InChIKey of 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde?
The InChIKey is GEZLJKBQMQVCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-11-19-16(15(13-20)17-18-19)10-7-12-21-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3.
What are the key properties of 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde?
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde has a molecular weight of 287.36 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82205393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).