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

C21H20BrN5O4 — CID 16898406

IUPACN-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1
InChIInChI=1S/C21H20BrN5O4/c1-2-31-17-9-7-16(8-10-17)25-11-12-26-19(29)20(30)27(24-21(25)26)13-18(28)23-15-5-3-14(22)4-6-15/h3-10H,2,11-13H2,1H3,(H,23,28)
InChIKeyYIVHDOMCQXLXHT-UHFFFAOYSA-N
MW486.33 g/mol
LogP2.36
Rot. Bonds6

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

N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (PubChem CID 16898406) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
PubChem CID16898406
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC NameN-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1
InChIInChI=1S/C21H20BrN5O4/c1-2-31-17-9-7-16(8-10-17)25-11-12-26-19(29)20(30)27(24-21(25)26)13-18(28)23-15-5-3-14(22)4-6-15/h3-10H,2,11-13H2,1H3,(H,23,28)
InChIKeyYIVHDOMCQXLXHT-UHFFFAOYSA-N
XLogP2.36
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-(2-ethoxyphenyl)acetamide
CID 16898015
8-(4-ethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
CID 16898320
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-(3-methoxyphenyl)acetamide
CID 16898013
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
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
N-cyclohexyl-2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16839647
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-methylacetamide
CID 16898063
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
8-(4-ethoxyphenyl)-N-ethyl-4-oxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide
CID 16861223
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The IUPAC name of 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) is N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The InChIKey is YIVHDOMCQXLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c1-2-31-17-9-7-16(8-10-17)25-11-12-26-19(29)20(30)27(24-21(25)26)13-18(28)23-15-5-3-14(22)4-6-15/h3-10H,2,11-13H2,1H3,(H,23,28).
What are the key properties of N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide has a molecular weight of 486.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[8-(4-ethoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is sourced from PubChem (CID 16898406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).