1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde

C11H11N3O — CID 82207667

IUPAC1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2C)cc1
InChIInChI=1S/C11H11N3O/c1-8-3-5-9(6-4-8)11-10(7-15)12-13-14(11)2/h3-7H,1-2H3
InChIKeyALBBCCUKJYPZSX-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.60
Rot. Bonds2

About 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde

1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82207667) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
PubChem CID82207667
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2C)cc1
InChIInChI=1S/C11H11N3O/c1-8-3-5-9(6-4-8)11-10(7-15)12-13-14(11)2/h3-7H,1-2H3
InChIKeyALBBCCUKJYPZSX-UHFFFAOYSA-N
XLogP1.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-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

Related Compounds

1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198767
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde (CID 82207667) is 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde is Cc1ccc(-c2c(C=O)nnn2C)cc1.
What is the InChIKey of 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is ALBBCCUKJYPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-3-5-9(6-4-8)11-10(7-15)12-13-14(11)2/h3-7H,1-2H3.
What are the key properties of 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde?
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 201.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82207667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).