N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide

C21H21N5O5 — CID 16898019

IUPACN-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1OC
InChIInChI=1S/C21H21N5O5/c1-30-16-9-8-14(12-17(16)31-2)22-18(27)13-26-20(29)19(28)25-11-10-24(21(25)23-26)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyFEFPJKGTKSJYIA-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.21
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide

N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide (PubChem CID 16898019) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide
PubChem CID16898019
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1OC
InChIInChI=1S/C21H21N5O5/c1-30-16-9-8-14(12-17(16)31-2)22-18(27)13-26-20(29)19(28)25-11-10-24(21(25)23-26)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyFEFPJKGTKSJYIA-UHFFFAOYSA-N
XLogP1.21
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.21
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

2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-(3-methoxyphenyl)acetamide
CID 16898013
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
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-(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
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-(3,4-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846958
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
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-(3,4-dimethoxyphenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514418
2-benzyl-8-(4-methoxyphenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
CID 16898262

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide?
The IUPAC name of 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) is N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide is COc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide?
The InChIKey is FEFPJKGTKSJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-30-16-9-8-14(12-17(16)31-2)22-18(27)13-26-20(29)19(28)25-11-10-24(21(25)23-26)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide has a molecular weight of 423.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide is sourced from PubChem (CID 16898019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).