1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde

C16H21N3O — CID 82205456

IUPAC1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1CCc1ccc(C)cc1
InChIInChI=1S/C16H21N3O/c1-3-4-11-19-16(15(12-20)17-18-19)10-9-14-7-5-13(2)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyPMUJFHZQFTWWLO-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.98
Rot. Bonds7

About 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde

1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde (PubChem CID 82205456) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
PubChem CID82205456
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1CCc1ccc(C)cc1
InChIInChI=1S/C16H21N3O/c1-3-4-11-19-16(15(12-20)17-18-19)10-9-14-7-5-13(2)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyPMUJFHZQFTWWLO-UHFFFAOYSA-N
XLogP2.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208736
5-[2-(4-methylphenyl)ethyl]-1-prop-2-enyltriazole-4-carbaldehyde
CID 82204671
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
CID 98824391
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde (CID 82205456) is 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde is CCCCn1nnc(C=O)c1CCc1ccc(C)cc1.
What is the InChIKey of 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde?
The InChIKey is PMUJFHZQFTWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-11-19-16(15(12-20)17-18-19)10-9-14-7-5-13(2)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde?
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde has a molecular weight of 271.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).