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

C20H17N5O3 — CID 980012

IUPACethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C20H17N5O3/c1-2-28-19(27)17-23-25(15-11-7-4-8-12-15)20-22-21-16(18(26)24(17)20)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyNAOZKJUYZSVAPU-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.04
Rot. Bonds5

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

ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980012) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980012
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Nameethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C20H17N5O3/c1-2-28-19(27)17-23-25(15-11-7-4-8-12-15)20-22-21-16(18(26)24(17)20)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyNAOZKJUYZSVAPU-UHFFFAOYSA-N
XLogP2.04
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980012) is ethyl 6-benzyl-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-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12.
What is the InChIKey of ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is NAOZKJUYZSVAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-2-28-19(27)17-23-25(15-11-7-4-8-12-15)20-22-21-16(18(26)24(17)20)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 980012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).