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

C21H19N5O3 — CID 980016

IUPACethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C21H19N5O3/c1-3-29-20(28)18-24-26(16-7-5-4-6-8-16)21-23-22-17(19(27)25(18)21)13-15-11-9-14(2)10-12-15/h4-12H,3,13H2,1-2H3
InChIKeyGLSOCKHFXKKQFZ-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.35
Rot. Bonds5

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

ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980016) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980016
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12
InChIInChI=1S/C21H19N5O3/c1-3-29-20(28)18-24-26(16-7-5-4-6-8-16)21-23-22-17(19(27)25(18)21)13-15-11-9-14(2)10-12-15/h4-12H,3,13H2,1-2H3
InChIKeyGLSOCKHFXKKQFZ-UHFFFAOYSA-N
XLogP2.35
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980016) is ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12.
What is the InChIKey of ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is GLSOCKHFXKKQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-3-29-20(28)18-24-26(16-7-5-4-6-8-16)21-23-22-17(19(27)25(18)21)13-15-11-9-14(2)10-12-15/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methylphenyl)methyl]-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 980016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).