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

C18H17N3O — CID 82195826

IUPAC1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H17N3O/c1-12-5-8-15(9-6-12)18-16(11-22)19-20-21(18)17-10-13(2)4-7-14(17)3/h4-11H,1-3H3
InChIKeyNSSZLCIRSBQHQH-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.67
Rot. Bonds3

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

1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82195826) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
PubChem CID82195826
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H17N3O/c1-12-5-8-15(9-6-12)18-16(11-22)19-20-21(18)17-10-13(2)4-7-14(17)3/h4-11H,1-3H3
InChIKeyNSSZLCIRSBQHQH-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde (CID 82195826) is 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde is Cc1ccc(-c2c(C=O)nnn2-c2cc(C)ccc2C)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is NSSZLCIRSBQHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-5-8-15(9-6-12)18-16(11-22)19-20-21(18)17-10-13(2)4-7-14(17)3/h4-11H,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde?
1-(2,5-dimethylphenyl)-5-(4-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 1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82195826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).