ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate

C17H12Cl3N3O2 — CID 44571395

IUPACethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3N3O2/c1-2-25-17(24)15-16(10-3-5-11(18)6-4-10)23(22-21-15)14-8-7-12(19)9-13(14)20/h3-9H,2H2,1H3
InChIKeyTZIRXZSOHFPMOV-UHFFFAOYSA-N
MW396.66 g/mol
LogP5.07
Rot. Bonds4

About ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 44571395) has the molecular formula C17H12Cl3N3O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID44571395
Molecular FormulaC17H12Cl3N3O2
Molecular Weight396.66 g/mol
Exact Mass395.00
IUPAC Nameethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3N3O2/c1-2-25-17(24)15-16(10-3-5-11(18)6-4-10)23(22-21-15)14-8-7-12(19)9-13(14)20/h3-9H,2H2,1H3
InChIKeyTZIRXZSOHFPMOV-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (CID 44571395) is ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is TZIRXZSOHFPMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O2/c1-2-25-17(24)15-16(10-3-5-11(18)6-4-10)23(22-21-15)14-8-7-12(19)9-13(14)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 396.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 44571395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).