5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde

C18H17N3O — CID 82198564

IUPAC5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C=O)c2Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H17N3O/c1-13-8-9-17(14(2)10-13)21-18(16(12-22)19-20-21)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyXUZQUHIRZYAPJY-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.29
Rot. Bonds4

About 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde

5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde (PubChem CID 82198564) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
PubChem CID82198564
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C=O)c2Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H17N3O/c1-13-8-9-17(14(2)10-13)21-18(16(12-22)19-20-21)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyXUZQUHIRZYAPJY-UHFFFAOYSA-N
XLogP3.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.29
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-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
5-benzyl-1-methyltriazole-4-carbaldehyde
CID 82207724
[1-(2,4-dimethylphenyl)-5-(2-phenylethyl)triazol-4-yl]methanol
CID 94938536
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940182
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde
CID 94938397
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
[5-benzyl-1-(2-methylphenyl)triazol-4-yl]methanamine
CID 82198294
1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82200668

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde (CID 82198564) is 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde is Cc1ccc(-n2nnc(C=O)c2Cc2ccccc2)c(C)c1.
What is the InChIKey of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde?
The InChIKey is XUZQUHIRZYAPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-8-9-17(14(2)10-13)21-18(16(12-22)19-20-21)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde?
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde has a molecular weight of 291.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82198564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).