N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

C21H20FN5O3 — CID 16898109

IUPACN-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(F)cc2)c1
InChIInChI=1S/C21H20FN5O3/c1-13-9-14(2)11-16(10-13)23-18(28)12-27-20(30)19(29)26-8-7-25(21(26)24-27)17-5-3-15(22)4-6-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,28)
InChIKeyKXJOKKJLDANDOV-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.95
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (PubChem CID 16898109) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
PubChem CID16898109
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(F)cc2)c1
InChIInChI=1S/C21H20FN5O3/c1-13-9-14(2)11-16(10-13)23-18(28)12-27-20(30)19(29)26-8-7-25(21(26)24-27)17-5-3-15(22)4-6-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,28)
InChIKeyKXJOKKJLDANDOV-UHFFFAOYSA-N
XLogP1.95
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methylphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
CID 16898436
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-(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-(3,4-dimethoxyphenyl)-2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetamide
CID 16898019
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
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-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465206
N-(3,5-dimethylphenyl)-2-[1-(4-fluorophenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847059
2-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
CID 16898191

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The IUPAC name of 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) is N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is Cc1cc(C)cc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(F)cc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The InChIKey is KXJOKKJLDANDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13-9-14(2)11-16(10-13)23-18(28)12-27-20(30)19(29)26-8-7-25(21(26)24-27)17-5-3-15(22)4-6-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,28).
What are the key properties of N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide has a molecular weight of 409.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is sourced from PubChem (CID 16898109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).