1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde

C18H23N3O — CID 82206074

IUPAC1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H23N3O/c1-3-4-5-6-13-21-18(17(14-22)19-20-21)12-11-16-9-7-15(2)8-10-16/h7-12,14H,3-6,13H2,1-2H3/b12-11+
InChIKeyULNVVUOUNQCAOO-VAWYXSNFSA-N
MW297.40 g/mol
LogP4.15
Rot. Bonds8

About 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde

1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde (PubChem CID 82206074) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
PubChem CID82206074
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H23N3O/c1-3-4-5-6-13-21-18(17(14-22)19-20-21)12-11-16-9-7-15(2)8-10-16/h7-12,14H,3-6,13H2,1-2H3/b12-11+
InChIKeyULNVVUOUNQCAOO-VAWYXSNFSA-N
XLogP4.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
CID 82205268
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
[1-pentyl-5-[(E)-2-phenylethenyl]triazol-4-yl]methanol
CID 82205810
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
The IUPAC name of 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde (CID 82206074) is 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde is CCCCCCn1nnc(C=O)c1/C=C/c1ccc(C)cc1.
What is the InChIKey of 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
The InChIKey is ULNVVUOUNQCAOO-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-4-5-6-13-21-18(17(14-22)19-20-21)12-11-16-9-7-15(2)8-10-16/h7-12,14H,3-6,13H2,1-2H3/b12-11+.
What are the key properties of 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde has a molecular weight of 297.40 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82206074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).