5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde

C19H25N3O — CID 94936978

IUPAC5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C=O)c2CCC2CCCCC2)cc1C
InChIInChI=1S/C19H25N3O/c1-14-8-10-17(12-15(14)2)22-19(18(13-23)20-21-22)11-9-16-6-4-3-5-7-16/h8,10,12-13,16H,3-7,9,11H2,1-2H3
InChIKeyAZDRQEXOFMRANY-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.21
Rot. Bonds5

About 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde

5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde (PubChem CID 94936978) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde
PubChem CID94936978
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C=O)c2CCC2CCCCC2)cc1C
InChIInChI=1S/C19H25N3O/c1-14-8-10-17(12-15(14)2)22-19(18(13-23)20-21-22)11-9-16-6-4-3-5-7-16/h8,10,12-13,16H,3-7,9,11H2,1-2H3
InChIKeyAZDRQEXOFMRANY-UHFFFAOYSA-N
XLogP4.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde (CID 94936978) is 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde is Cc1ccc(-n2nnc(C=O)c2CCC2CCCCC2)cc1C.
What is the InChIKey of 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The InChIKey is AZDRQEXOFMRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14-8-10-17(12-15(14)2)22-19(18(13-23)20-21-22)11-9-16-6-4-3-5-7-16/h8,10,12-13,16H,3-7,9,11H2,1-2H3.
What are the key properties of 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde has a molecular weight of 311.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-1-(3,4-dimethylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94936978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).