1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde

C16H21N3O — CID 82205983

IUPAC1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1-c1ccccc1C
InChIInChI=1S/C16H21N3O/c1-3-4-5-8-11-19-16(15(12-20)17-18-19)14-10-7-6-9-13(14)2/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyBRPUHBUHPISACQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.65
Rot. Bonds7

About 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde

1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82205983) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
PubChem CID82205983
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1-c1ccccc1C
InChIInChI=1S/C16H21N3O/c1-3-4-5-8-11-19-16(15(12-20)17-18-19)14-10-7-6-9-13(14)2/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyBRPUHBUHPISACQ-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbaldehyde
CID 94943609
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde (CID 82205983) is 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde is CCCCCCn1nnc(C=O)c1-c1ccccc1C.
What is the InChIKey of 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is BRPUHBUHPISACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-5-8-11-19-16(15(12-20)17-18-19)14-10-7-6-9-13(14)2/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde?
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 271.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82205983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).