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

C17H21N3O3 — CID 94938164

IUPAC5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCCCC2)c(OC)c1
InChIInChI=1S/C17H21N3O3/c1-22-13-8-9-15(16(10-13)23-2)20-17(14(11-21)18-19-20)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
InChIKeyDXQJUHVZFPPYTP-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.14
Rot. Bonds5

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

5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94938164) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
PubChem CID94938164
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCCCC2)c(OC)c1
InChIInChI=1S/C17H21N3O3/c1-22-13-8-9-15(16(10-13)23-2)20-17(14(11-21)18-19-20)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
InChIKeyDXQJUHVZFPPYTP-UHFFFAOYSA-N
XLogP3.14
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.14
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-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
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-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201
2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
CID 94935933
[1-(2,4-dimethoxyphenyl)-5-propyltriazol-4-yl]methanol
CID 82197872
2-(5-cyclohexyltetrazol-1-yl)-5-methoxyaniline
CID 62075867
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

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde (CID 94938164) is 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-n2nnc(C=O)c2C2CCCCC2)c(OC)c1.
What is the InChIKey of 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is DXQJUHVZFPPYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-13-8-9-15(16(10-13)23-2)20-17(14(11-21)18-19-20)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3.
What are the key properties of 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 315.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94938164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).