ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate

C18H18N4O4 — CID 22514434

IUPACethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1
InChIInChI=1S/C18H18N4O4/c1-3-26-18(25)13-6-4-7-14(10-13)19-16(23)11-22-17(24)15-8-5-9-21(15)12(2)20-22/h4-10H,3,11H2,1-2H3,(H,19,23)
InChIKeyFKERJFRVWMBSOW-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.62
Rot. Bonds5

About ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate

ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate (PubChem CID 22514434) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
PubChem CID22514434
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Nameethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1
InChIInChI=1S/C18H18N4O4/c1-3-26-18(25)13-6-4-7-14(10-13)19-16(23)11-22-17(24)15-8-5-9-21(15)12(2)20-22/h4-10H,3,11H2,1-2H3,(H,19,23)
InChIKeyFKERJFRVWMBSOW-UHFFFAOYSA-N
XLogP1.62
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate (CID 22514434) is ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1.
What is the InChIKey of ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The InChIKey is FKERJFRVWMBSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-3-26-18(25)13-6-4-7-14(10-13)19-16(23)11-22-17(24)15-8-5-9-21(15)12(2)20-22/h4-10H,3,11H2,1-2H3,(H,19,23).
What are the key properties of ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate has a molecular weight of 354.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 22514434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).