2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide

C20H20N6O4 — CID 3296873

IUPAC2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O4/c1-13(15-7-9-16(10-8-15)26(29)30)22-24-19(27)12-17-20(28)25-23-18(21-17)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,21,23)(H,24,27)(H,25,28)
InChIKeyCPNRBPJRYWYHTA-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.47
Rot. Bonds7

About 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide

2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 3296873) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
PubChem CID3296873
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O4/c1-13(15-7-9-16(10-8-15)26(29)30)22-24-19(27)12-17-20(28)25-23-18(21-17)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,21,23)(H,24,27)(H,25,28)
InChIKeyCPNRBPJRYWYHTA-UHFFFAOYSA-N
XLogP1.47
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 3848164
2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5444123
2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
CID 56692101
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
N-(2-chlorophenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 5254130
2-(1-methylpyrrol-2-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 5395320
N-(1-naphthalen-2-ylethylideneamino)-2-(4-nitrophenyl)acetamide
CID 5201296
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
N-[1-(4-nitrophenyl)ethylideneamino]furan-2-carboxamide
CID 760185

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide (CID 3296873) is 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is CPNRBPJRYWYHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-13(15-7-9-16(10-8-15)26(29)30)22-24-19(27)12-17-20(28)25-23-18(21-17)11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,21,23)(H,24,27)(H,25,28).
What are the key properties of 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 408.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3296873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).