1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde

C16H14N4O3 — CID 94938608

IUPAC1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
SMILESCOc1ccc(OC)c(-n2nnc(C=O)c2-c2ccncc2)c1
InChIInChI=1S/C16H14N4O3/c1-22-12-3-4-15(23-2)14(9-12)20-16(13(10-21)18-19-20)11-5-7-17-8-6-11/h3-10H,1-2H3
InChIKeyGPQYVJGMHLAUFK-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.16
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde

1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde (PubChem CID 94938608) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
PubChem CID94938608
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
SMILESCOc1ccc(OC)c(-n2nnc(C=O)c2-c2ccncc2)c1
InChIInChI=1S/C16H14N4O3/c1-22-12-3-4-15(23-2)14(9-12)20-16(13(10-21)18-19-20)11-5-7-17-8-6-11/h3-10H,1-2H3
InChIKeyGPQYVJGMHLAUFK-UHFFFAOYSA-N
XLogP2.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-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

1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198767
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
1-(5-hydroxynaphthalen-1-yl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938119
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
1-(2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82199012
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde (CID 94938608) is 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde is COc1ccc(OC)c(-n2nnc(C=O)c2-c2ccncc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
The InChIKey is GPQYVJGMHLAUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-22-12-3-4-15(23-2)14(9-12)20-16(13(10-21)18-19-20)11-5-7-17-8-6-11/h3-10H,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde?
1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde has a molecular weight of 310.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde is sourced from PubChem (CID 94938608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).