ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate

C17H18N4O4 — CID 136862827

IUPACethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12
InChIInChI=1S/C17H18N4O4/c1-4-24-12-9-7-6-8-11(12)14-19-16(22)13-10(3)18-15(21(13)20-14)17(23)25-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,22)
InChIKeyCJHYLGKDSPOFOP-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate

ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate (PubChem CID 136862827) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate
PubChem CID136862827
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Nameethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12
InChIInChI=1S/C17H18N4O4/c1-4-24-12-9-7-6-8-11(12)14-19-16(22)13-10(3)18-15(21(13)20-14)17(23)25-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,22)
InChIKeyCJHYLGKDSPOFOP-UHFFFAOYSA-N
XLogP1.97
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate (CID 136862827) is ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate is CCOC(=O)c1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12.
What is the InChIKey of ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate?
The InChIKey is CJHYLGKDSPOFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-4-24-12-9-7-6-8-11(12)14-19-16(22)13-10(3)18-15(21(13)20-14)17(23)25-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,22).
What are the key properties of ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate?
ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxyphenyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 136862827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).