ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C14H13N5O3 — CID 1497405

IUPACethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1ncn2c(=O)n(-c3ccc(C)cc3)nnc12
InChIInChI=1S/C14H13N5O3/c1-3-22-13(20)11-12-16-17-19(14(21)18(12)8-15-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyNGJJQXIXIQWAFO-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.76
Rot. Bonds3

About ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 1497405) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID1497405
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Nameethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1ncn2c(=O)n(-c3ccc(C)cc3)nnc12
InChIInChI=1S/C14H13N5O3/c1-3-22-13(20)11-12-16-17-19(14(21)18(12)8-15-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyNGJJQXIXIQWAFO-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

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Related Compounds

ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
CID 131987868
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
CID 14460551
ethyl 2-[[2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetyl]amino]acetate
CID 10663669
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 4-methyl-11-oxo-8,12,14,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,9,13,15-heptaene-15-carboxylate
CID 167629784
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 1497405) is ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is CCOC(=O)c1ncn2c(=O)n(-c3ccc(C)cc3)nnc12.
What is the InChIKey of ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is NGJJQXIXIQWAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-3-22-13(20)11-12-16-17-19(14(21)18(12)8-15-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-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 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 1497405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).