5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde

C15H17N3O3 — CID 82197907

IUPAC5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCC2)c(OC)c1
InChIInChI=1S/C15H17N3O3/c1-20-11-6-7-13(14(8-11)21-2)18-15(10-4-3-5-10)12(9-19)16-17-18/h6-10H,3-5H2,1-2H3
InChIKeyMGLOHJGIGXAVBQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.36
Rot. Bonds5

About 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde

5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82197907) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
PubChem CID82197907
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCC2)c(OC)c1
InChIInChI=1S/C15H17N3O3/c1-20-11-6-7-13(14(8-11)21-2)18-15(10-4-3-5-10)12(9-19)16-17-18/h6-10H,3-5H2,1-2H3
InChIKeyMGLOHJGIGXAVBQ-UHFFFAOYSA-N
XLogP2.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
1-(2,4-dimethoxyphenyl)-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82197895
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 94937951
1-(4-chloro-2-methylphenyl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82195213
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methanamine
CID 62737017
[1-(2,4-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197909
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde (CID 82197907) is 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-n2nnc(C=O)c2C2CCC2)c(OC)c1.
What is the InChIKey of 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is MGLOHJGIGXAVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-20-11-6-7-13(14(8-11)21-2)18-15(10-4-3-5-10)12(9-19)16-17-18/h6-10H,3-5H2,1-2H3.
What are the key properties of 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82197907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).