ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

C23H19N5O3 — CID 1234436

IUPACethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12
InChIInChI=1S/C23H19N5O3/c1-4-31-22(30)20-26-28(18-8-6-5-7-15(18)3)23-25-19(16-11-9-14(2)10-12-16)17(13-24)21(29)27(20)23/h5-12H,4H2,1-3H3
InChIKeyWNACGRHPAGFFFN-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.21
Rot. Bonds4

About ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 1234436) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID1234436
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Nameethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12
InChIInChI=1S/C23H19N5O3/c1-4-31-22(30)20-26-28(18-8-6-5-7-15(18)3)23-25-19(16-11-9-14(2)10-12-16)17(13-24)21(29)27(20)23/h5-12H,4H2,1-3H3
InChIKeyWNACGRHPAGFFFN-UHFFFAOYSA-N
XLogP3.21
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 1234436) is ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12.
What is the InChIKey of ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is WNACGRHPAGFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-4-31-22(30)20-26-28(18-8-6-5-7-15(18)3)23-25-19(16-11-9-14(2)10-12-16)17(13-24)21(29)27(20)23/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1234436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).