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

C17H16N4O4 — CID 45106469

IUPACmethyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O
InChIInChI=1S/C17H16N4O4/c1-11-19-21(16(23)14-8-5-9-20(11)14)10-15(22)18-13-7-4-3-6-12(13)17(24)25-2/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeySXPQYNSFOCHBPB-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.23
Rot. Bonds4

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

methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate (PubChem CID 45106469) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
PubChem CID45106469
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Namemethyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O
InChIInChI=1S/C17H16N4O4/c1-11-19-21(16(23)14-8-5-9-20(11)14)10-15(22)18-13-7-4-3-6-12(13)17(24)25-2/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeySXPQYNSFOCHBPB-UHFFFAOYSA-N
XLogP1.23
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate (CID 45106469) is methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O.
What is the InChIKey of methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The InChIKey is SXPQYNSFOCHBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-11-19-21(16(23)14-8-5-9-20(11)14)10-15(22)18-13-7-4-3-6-12(13)17(24)25-2/h3-9H,10H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate has a molecular weight of 340.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 45106469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).