ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate

C12H11ClN4O3 — CID 755676

IUPACethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate
SMILESCCOC(=O)c1nc(N)c(=O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN4O3/c1-2-20-12(19)10-15-9(14)11(18)17(16-10)8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H2,14,15,16)
InChIKeyKQSOFSUOWYUWPJ-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.04
Rot. Bonds3

About ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate

ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate (PubChem CID 755676) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate
PubChem CID755676
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Nameethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate
SMILESCCOC(=O)c1nc(N)c(=O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN4O3/c1-2-20-12(19)10-15-9(14)11(18)17(16-10)8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H2,14,15,16)
InChIKeyKQSOFSUOWYUWPJ-UHFFFAOYSA-N
XLogP1.04
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate (CID 755676) is ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate is CCOC(=O)c1nc(N)c(=O)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
The InChIKey is KQSOFSUOWYUWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-20-12(19)10-15-9(14)11(18)17(16-10)8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate has a molecular weight of 294.70 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,2,4-triazine-3-carboxylate is sourced from PubChem (CID 755676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).