ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate

C13H13N3O3 — CID 135449426

IUPACethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)10-12(17)14-11(16-15-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,14,16,17)
InChIKeyUVRDBGVBEKZUCI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.32
Rot. Bonds3

About ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate

ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate (PubChem CID 135449426) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate
PubChem CID135449426
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)10-12(17)14-11(16-15-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,14,16,17)
InChIKeyUVRDBGVBEKZUCI-UHFFFAOYSA-N
XLogP1.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135625474
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
ethyl 3-oxo-4H-furo[2,3-b]pyrazine-2-carboxylate
CID 69219546
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate (CID 135449426) is ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccc(C)cc2)[nH]c1=O.
What is the InChIKey of ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The InChIKey is UVRDBGVBEKZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-19-13(18)10-12(17)14-11(16-15-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,14,16,17).
What are the key properties of ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate?
ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 135449426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).