methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate

C20H18N4O5 — CID 25106809

IUPACmethyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)cnn(-c3cccc(NC(C)=O)c3)c2=O)cc1
InChIInChI=1S/C20H18N4O5/c1-13(25)22-16-4-3-5-17(10-16)24-20(28)23(18(26)11-21-24)12-14-6-8-15(9-7-14)19(27)29-2/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyFJURNTZMIIXWDB-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.19
Rot. Bonds5

About methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate

methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate (PubChem CID 25106809) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate
PubChem CID25106809
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Namemethyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)cnn(-c3cccc(NC(C)=O)c3)c2=O)cc1
InChIInChI=1S/C20H18N4O5/c1-13(25)22-16-4-3-5-17(10-16)24-20(28)23(18(26)11-21-24)12-14-6-8-15(9-7-14)19(27)29-2/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyFJURNTZMIIXWDB-UHFFFAOYSA-N
XLogP1.19
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate (CID 25106809) is methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)cnn(-c3cccc(NC(C)=O)c3)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate?
The InChIKey is FJURNTZMIIXWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-13(25)22-16-4-3-5-17(10-16)24-20(28)23(18(26)11-21-24)12-14-6-8-15(9-7-14)19(27)29-2/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate?
methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate has a molecular weight of 394.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate is sourced from PubChem (CID 25106809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).