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

C18H17N3O2 — CID 94936057

IUPAC1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)nnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H17N3O2/c1-12-4-5-13(2)17(10-12)21-18(16(11-22)19-20-21)14-6-8-15(23-3)9-7-14/h4-11H,1-3H3
InChIKeyUJFJQPOTAKXFFZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.37
Rot. Bonds4

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

1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94936057) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID94936057
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)nnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H17N3O2/c1-12-4-5-13(2)17(10-12)21-18(16(11-22)19-20-21)14-6-8-15(23-3)9-7-14/h4-11H,1-3H3
InChIKeyUJFJQPOTAKXFFZ-UHFFFAOYSA-N
XLogP3.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)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-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(2,5-dimethylphenyl)-5-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82195829
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82207667
5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde (CID 94936057) is 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-c2c(C=O)nnn2-c2cc(C)ccc2C)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is UJFJQPOTAKXFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-4-5-13(2)17(10-12)21-18(16(11-22)19-20-21)14-6-8-15(23-3)9-7-14/h4-11H,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde?
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 307.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94936057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).