N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide

C22H22N6O3 — CID 70689513

IUPACN-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
SMILESCC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccccc1
InChIInChI=1S/C22H22N6O3/c1-15(29)23-26-20(31)19(14-17-10-6-4-7-11-17)24-28-21(26)25-27(16(2)30)22(28,3)18-12-8-5-9-13-18/h4-13H,14H2,1-3H3,(H,23,29)
InChIKeyAFHWKFGTVYSTOM-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.79
Rot. Bonds4

About N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide

N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide (PubChem CID 70689513) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide.

Molecular Properties

Compound NameN-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
PubChem CID70689513
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
SMILESCC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccccc1
InChIInChI=1S/C22H22N6O3/c1-15(29)23-26-20(31)19(14-17-10-6-4-7-11-17)24-28-21(26)25-27(16(2)30)22(28,3)18-12-8-5-9-13-18/h4-13H,14H2,1-3H3,(H,23,29)
InChIKeyAFHWKFGTVYSTOM-UHFFFAOYSA-N
XLogP1.79
TPSA97.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-acetyl-6-benzyl-3-(4-chlorophenyl)-3-methyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetamide
CID 57520597
N-[2-acetyl-6-benzyl-3-methyl-3-(4-methylphenyl)-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetamide
CID 70681103
N-acetyl-N-(2-acetyl-6-benzyl-7-oxo-3-phenyl-3H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
CID 70695838
2,6-dibenzyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1253200
N'-(1-Benzoyl-3,5-dimethyl-4,5-dihydro-1H-pyrazol-5-YL)benzohydrazide
CID 3121100
N-(2-methyl-3-oxo-6-phenyl-5H-1,2,4-triazin-4-yl)-2-phenylacetamide
CID 15149790
2-ethyl-8-phenyl-7-(4-phenylbutanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 132331374
N'-[(3S)-2-benzoyl-3,5-dimethyl-4H-pyrazol-3-yl]benzohydrazide
CID 685671
N'-[(3R)-2-benzoyl-3,5-dimethyl-4H-pyrazol-3-yl]benzohydrazide
CID 685672
N'-[3-ethyl-5-methyl-1-(phenylcarbonyl)-4,5-dihydro-1H-pyrazol-5-yl]benzohydrazide
CID 5116320
N'-[(3R)-2-benzoyl-5-ethyl-3-methyl-4H-pyrazol-3-yl]benzohydrazide
CID 7073859
N'-[(3S)-2-benzoyl-5-ethyl-3-methyl-4H-pyrazol-3-yl]benzohydrazide
CID 7073860

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide?
The IUPAC name of N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide (CID 70689513) is N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide.
What is the SMILES notation for N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide?
The canonical SMILES for N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide is CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccccc1.
What is the InChIKey of N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide?
The InChIKey is AFHWKFGTVYSTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15(29)23-26-20(31)19(14-17-10-6-4-7-11-17)24-28-21(26)25-27(16(2)30)22(28,3)18-12-8-5-9-13-18/h4-13H,14H2,1-3H3,(H,23,29).
What are the key properties of N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide?
N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-6-benzyl-3-methyl-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide is sourced from PubChem (CID 70689513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).