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

C18H17N3O — CID 82198214

IUPAC5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2-c2ccccc2C)cc1C
InChIInChI=1S/C18H17N3O/c1-12-8-9-15(10-14(12)3)18-16(11-22)19-20-21(18)17-7-5-4-6-13(17)2/h4-11H,1-3H3
InChIKeyWMEHEYOJRIKDJW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.67
Rot. Bonds3

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

5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82198214) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
PubChem CID82198214
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2-c2ccccc2C)cc1C
InChIInChI=1S/C18H17N3O/c1-12-8-9-15(10-14(12)3)18-16(11-22)19-20-21(18)17-7-5-4-6-13(17)2/h4-11H,1-3H3
InChIKeyWMEHEYOJRIKDJW-UHFFFAOYSA-N
XLogP3.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196544
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
1-(2,5-dimethylphenyl)-5-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82195829
1-naphthalen-1-yl-5-phenyltriazole-4-carbaldehyde
CID 82199758

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde (CID 82198214) is 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde is Cc1ccc(-c2c(C=O)nnn2-c2ccccc2C)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is WMEHEYOJRIKDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-8-9-15(10-14(12)3)18-16(11-22)19-20-21(18)17-7-5-4-6-13(17)2/h4-11H,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde?
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 291.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82198214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).