methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate

C21H19N5O5 — CID 16898030

IUPACmethyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1
InChIInChI=1S/C21H19N5O5/c1-31-20(30)14-7-9-15(10-8-14)22-17(27)13-26-19(29)18(28)25-12-11-24(21(25)23-26)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyRRTFBXLNQHYSMO-UHFFFAOYSA-N
MW421.41 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate (PubChem CID 16898030) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate
PubChem CID16898030
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Namemethyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1
InChIInChI=1S/C21H19N5O5/c1-31-20(30)14-7-9-15(10-8-14)22-17(27)13-26-19(29)18(28)25-12-11-24(21(25)23-26)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyRRTFBXLNQHYSMO-UHFFFAOYSA-N
XLogP0.98
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide
CID 16898019
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-(3-methoxyphenyl)acetamide
CID 16898013
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-methylacetamide
CID 16898063
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 16898015
N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16898406
N-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16898436
N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16898109
2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-(2-methylphenyl)acetamide
CID 16898326
N-(5-methyl-1,2-oxazol-3-yl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16898480
methyl 4-[[2-(1-oxophthalazin-2-yl)acetyl]amino]benzoate
CID 27687032
N-cyclohexyl-2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16839647
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate (CID 16898030) is methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The InChIKey is RRTFBXLNQHYSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-31-20(30)14-7-9-15(10-8-14)22-17(27)13-26-19(29)18(28)25-12-11-24(21(25)23-26)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27).
What are the key properties of methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate has a molecular weight of 421.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 16898030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).