5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde

C18H17N3O2 — CID 94937028

IUPAC5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H17N3O2/c1-12-4-5-14(10-13(12)2)18-17(11-22)19-20-21(18)15-6-8-16(23-3)9-7-15/h4-11H,1-3H3
InChIKeyLCRJGWNJQJGBFM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.37
Rot. Bonds4

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

5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94937028) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID94937028
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H17N3O2/c1-12-4-5-14(10-13(12)2)18-17(11-22)19-20-21(18)15-6-8-16(23-3)9-7-15/h4-11H,1-3H3
InChIKeyLCRJGWNJQJGBFM-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'}

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Related Compounds

1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938608
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 94936891
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde (CID 94937028) is 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-n2nnc(C=O)c2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is LCRJGWNJQJGBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-4-5-14(10-13(12)2)18-17(11-22)19-20-21(18)15-6-8-16(23-3)9-7-15/h4-11H,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
5-(3,4-dimethylphenyl)-1-(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 5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94937028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).