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

C14H16N4O3 — CID 101344073

IUPACethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate
SMILESCCOC(=O)c1nc(N)c(=O)n(-c2cc(C)ccc2C)n1
InChIInChI=1S/C14H16N4O3/c1-4-21-14(20)12-16-11(15)13(19)18(17-12)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3,(H2,15,16,17)
InChIKeyITAAHFWLDMLEKY-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.00
Rot. Bonds3

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

ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate (PubChem CID 101344073) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate
PubChem CID101344073
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate
SMILESCCOC(=O)c1nc(N)c(=O)n(-c2cc(C)ccc2C)n1
InChIInChI=1S/C14H16N4O3/c1-4-21-14(20)12-16-11(15)13(19)18(17-12)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3,(H2,15,16,17)
InChIKeyITAAHFWLDMLEKY-UHFFFAOYSA-N
XLogP1.00
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-1-(6-chloropyridazin-3-yl)-6-oxo-1,2,4-triazine-3-carboxylate
CID 16779162
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785757
methyl 5-amino-1-(2,5-dimethylphenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102808420
ethyl 6-methyl-[1,2,4]triazolo[1,5-a]pyridine-2-carboxylate
CID 116989673
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82484998
ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
CID 63382252
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
2-(2,5-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420377
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3195166
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate (CID 101344073) is ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate is CCOC(=O)c1nc(N)c(=O)n(-c2cc(C)ccc2C)n1.
What is the InChIKey of ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
The InChIKey is ITAAHFWLDMLEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-4-21-14(20)12-16-11(15)13(19)18(17-12)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3,(H2,15,16,17).
What are the key properties of ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate?
ethyl 5-amino-1-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.00, 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-(2,5-dimethylphenyl)-6-oxo-1,2,4-triazine-3-carboxylate is sourced from PubChem (CID 101344073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).