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

C16H10Cl3N3O2 — CID 24766022

IUPACmethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl3N3O2/c1-24-16(23)14-15(9-2-4-10(17)5-3-9)22(21-20-14)13-7-6-11(18)8-12(13)19/h2-8H,1H3
InChIKeyVZQYRWITKQPJQV-UHFFFAOYSA-N
MW382.63 g/mol
LogP4.68
Rot. Bonds3

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

methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 24766022) has the molecular formula C16H10Cl3N3O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID24766022
Molecular FormulaC16H10Cl3N3O2
Molecular Weight382.63 g/mol
Exact Mass380.98
IUPAC Namemethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl3N3O2/c1-24-16(23)14-15(9-2-4-10(17)5-3-9)22(21-20-14)13-7-6-11(18)8-12(13)19/h2-8H,1H3
InChIKeyVZQYRWITKQPJQV-UHFFFAOYSA-N
XLogP4.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 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 methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (CID 24766022) is methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is VZQYRWITKQPJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O2/c1-24-16(23)14-15(9-2-4-10(17)5-3-9)22(21-20-14)13-7-6-11(18)8-12(13)19/h2-8H,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 382.63 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 24766022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).