1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde

C15H19N3O — CID 82208255

IUPAC1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2CCC(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-11(2)8-9-18-15(14(10-19)16-17-18)13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIAHRMZRIMOURCS-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.11
Rot. Bonds5

About 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde

1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82208255) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
PubChem CID82208255
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2CCC(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-11(2)8-9-18-15(14(10-19)16-17-18)13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIAHRMZRIMOURCS-UHFFFAOYSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methylbutyl)-5-(4-methylphenyl)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 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde (CID 82208255) is 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde is Cc1ccc(-c2c(C=O)nnn2CCC(C)C)cc1.
What is the InChIKey of 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is IAHRMZRIMOURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)8-9-18-15(14(10-19)16-17-18)13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 257.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).