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

C23H24N6O3 — CID 70681103

IUPACN-[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
SMILESCC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccc(C)cc1
InChIInChI=1S/C23H24N6O3/c1-15-10-12-19(13-11-15)23(4)28(17(3)31)26-22-27(24-16(2)30)21(32)20(25-29(22)23)14-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)
InChIKeyZNVJHHHHUBEZLP-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.09
Rot. Bonds4

About 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

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 (PubChem CID 70681103) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70681103
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[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
SMILESCC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccc(C)cc1
InChIInChI=1S/C23H24N6O3/c1-15-10-12-19(13-11-15)23(4)28(17(3)31)26-22-27(24-16(2)30)21(32)20(25-29(22)23)14-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)
InChIKeyZNVJHHHHUBEZLP-UHFFFAOYSA-N
XLogP2.09
TPSA97.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.09
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-7-oxo-3-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
CID 70689513
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
4-[(4-Methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890550
N'-(1-Benzoyl-3,5-dimethyl-4,5-dihydro-1H-pyrazol-5-YL)benzohydrazide
CID 3121100
4-[[[(E)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 59055698
4-[[[(Z)-[(5S)-5-methyl-1-phenylheptan-4-ylidene]amino]carbamoylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 91124634
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-3-(4-methylphenyl)-7-oxo-[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-3-(4-methylphenyl)-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetamide (CID 70681103) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is ZNVJHHHHUBEZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-15-10-12-19(13-11-15)23(4)28(17(3)31)26-22-27(24-16(2)30)21(32)20(25-29(22)23)14-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 432.48 g/mol, XLogP of 2.09, 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-3-(4-methylphenyl)-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetamide is sourced from PubChem (CID 70681103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).