ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate

C13H11ClFN3O4 — CID 118655210

IUPACethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C13H11ClFN3O4/c1-3-22-12(20)10-11(19)18(13(21)17(2)16-10)9-5-4-7(15)6-8(9)14/h4-6H,3H2,1-2H3
InChIKeyMXWSYPAMYUGDMC-UHFFFAOYSA-N
MW327.70 g/mol
LogP0.90
Rot. Bonds3

About ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate

ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 118655210) has the molecular formula C13H11ClFN3O4 and a molecular weight of 327.70 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID118655210
Molecular FormulaC13H11ClFN3O4
Molecular Weight327.70 g/mol
Exact Mass327.04
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C13H11ClFN3O4/c1-3-22-12(20)10-11(19)18(13(21)17(2)16-10)9-5-4-7(15)6-8(9)14/h4-6H,3H2,1-2H3
InChIKeyMXWSYPAMYUGDMC-UHFFFAOYSA-N
XLogP0.90
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118654965
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
CID 90397805
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione
CID 118652697
1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 43671079
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 118655210) is ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(C)c(=O)n(-c2ccc(F)cc2Cl)c1=O.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is MXWSYPAMYUGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4/c1-3-22-12(20)10-11(19)18(13(21)17(2)16-10)9-5-4-7(15)6-8(9)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 327.70 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 118655210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).