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

C14H13N5O3 — CID 1234430

IUPACethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nnc(C)c(=O)n12
InChIInChI=1S/C14H13N5O3/c1-3-22-13(21)11-17-19(10-7-5-4-6-8-10)14-16-15-9(2)12(20)18(11)14/h4-8H,3H2,1-2H3
InChIKeyREOGQHQMOJCMAI-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.76
Rot. Bonds3

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

ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 1234430) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID1234430
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Nameethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nnc(C)c(=O)n12
InChIInChI=1S/C14H13N5O3/c1-3-22-13(21)11-17-19(10-7-5-4-6-8-10)14-16-15-9(2)12(20)18(11)14/h4-8H,3H2,1-2H3
InChIKeyREOGQHQMOJCMAI-UHFFFAOYSA-N
XLogP0.76
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 1-(4-chlorophenyl)-6-methyl-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
CID 1234426
ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
CID 980018
ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 980025
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate
CID 176513715
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 1234444
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 5-anilino-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 102239631
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 1234430) is ethyl 6-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-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2nnc(C)c(=O)n12.
What is the InChIKey of ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is REOGQHQMOJCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-3-22-13(21)11-17-19(10-7-5-4-6-8-10)14-16-15-9(2)12(20)18(11)14/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 1234430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).