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

C13H12FN3O4 — CID 118655209

IUPACethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccccc2F)c1=O
InChIInChI=1S/C13H12FN3O4/c1-3-21-12(19)10-11(18)17(13(20)16(2)15-10)9-7-5-4-6-8(9)14/h4-7H,3H2,1-2H3
InChIKeyCSEWDOJLCGWZDY-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.25
Rot. Bonds3

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

ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (PubChem CID 118655209) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
PubChem CID118655209
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Nameethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(C)c(=O)n(-c2ccccc2F)c1=O
InChIInChI=1S/C13H12FN3O4/c1-3-21-12(19)10-11(18)17(13(20)16(2)15-10)9-7-5-4-6-8(9)14/h4-7H,3H2,1-2H3
InChIKeyCSEWDOJLCGWZDY-UHFFFAOYSA-N
XLogP0.25
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate (CID 118655209) is ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(C)c(=O)n(-c2ccccc2F)c1=O.
What is the InChIKey of ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
The InChIKey is CSEWDOJLCGWZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-3-21-12(19)10-11(18)17(13(20)16(2)15-10)9-7-5-4-6-8(9)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate?
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate has a molecular weight of 293.25 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 118655209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).