5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde

C18H25N3O2 — CID 94945242

IUPAC5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1CCCCOc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-3-15(4-2)18-17(14-22)19-20-21(18)12-8-9-13-23-16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3
InChIKeyFCMXSMAZVRJGPV-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.85
Rot. Bonds10

About 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde

5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde (PubChem CID 94945242) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
PubChem CID94945242
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1CCCCOc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-3-15(4-2)18-17(14-22)19-20-21(18)12-8-9-13-23-16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3
InChIKeyFCMXSMAZVRJGPV-UHFFFAOYSA-N
XLogP3.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.85
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-propan-2-yltriazole-4-carbaldehyde
CID 82209380
1-butyl-5-pentan-3-yltriazole-4-carbaldehyde
CID 82205293
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209464
1-[2-(4-methylphenoxy)ethyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209164
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
5-pentan-3-yl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211034
5-benzhydryl-1-propyltriazole-4-carbaldehyde
CID 82204968
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215

Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde?
The IUPAC name of 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde (CID 94945242) is 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde is CCC(CC)c1c(C=O)nnn1CCCCOc1ccccc1.
What is the InChIKey of 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde?
The InChIKey is FCMXSMAZVRJGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-15(4-2)18-17(14-22)19-20-21(18)12-8-9-13-23-16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde?
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde has a molecular weight of 315.42 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94945242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).