ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate

C23H19N3O2Se — CID 102311929

IUPACethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([Se]c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C23H19N3O2Se/c1-2-28-23(27)21-22(17-9-5-3-6-10-17)26(25-24-21)18-13-15-20(16-14-18)29-19-11-7-4-8-12-19/h3-16H,2H2,1H3
InChIKeyJWMJAXUKSLUAEJ-UHFFFAOYSA-N
MW448.38 g/mol
LogP2.77
Rot. Bonds6

About ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate

ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate (PubChem CID 102311929) has the molecular formula C23H19N3O2Se and a molecular weight of 448.38 g/mol. Its IUPAC name is ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
PubChem CID102311929
Molecular FormulaC23H19N3O2Se
Molecular Weight448.38 g/mol
Exact Mass449.06
IUPAC Nameethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc([Se]c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C23H19N3O2Se/c1-2-28-23(27)21-22(17-9-5-3-6-10-17)26(25-24-21)18-13-15-20(16-14-18)29-19-11-7-4-8-12-19/h3-16H,2H2,1H3
InChIKeyJWMJAXUKSLUAEJ-UHFFFAOYSA-N
XLogP2.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate 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

ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 5-methyl-1-[2-(4-methylphenyl)selanylphenyl]triazole-4-carboxylate
CID 102311931
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
CID 11547716

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate (CID 102311929) is ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc([Se]c3ccccc3)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
The InChIKey is JWMJAXUKSLUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2Se/c1-2-28-23(27)21-22(17-9-5-3-6-10-17)26(25-24-21)18-13-15-20(16-14-18)29-19-11-7-4-8-12-19/h3-16H,2H2,1H3.
What are the key properties of ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate?
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate has a molecular weight of 448.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 102311929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).