ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate

C21H18ClN5O3 — CID 980017

IUPACethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C21H18ClN5O3/c1-3-30-20(29)18-25-27(16-10-8-15(22)9-11-16)21-24-23-17(19(28)26(18)21)12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyARYSKNSBXPCLHL-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.00
Rot. Bonds5

About ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate

ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980017) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980017
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Nameethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C21H18ClN5O3/c1-3-30-20(29)18-25-27(16-10-8-15(22)9-11-16)21-24-23-17(19(28)26(18)21)12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyARYSKNSBXPCLHL-UHFFFAOYSA-N
XLogP3.00
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-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 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980017) is ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is ARYSKNSBXPCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-3-30-20(29)18-25-27(16-10-8-15(22)9-11-16)21-24-23-17(19(28)26(18)21)12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 423.86 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 980017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).