N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide

C12H11N5O3 — CID 6863844

IUPACN-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H11N5O3/c18-10(6-9-11(19)14-12(20)17-15-9)16-13-7-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,14,17,19,20)/b13-7+
InChIKeyPEFHGNDECNCHLI-NTUHNPAUSA-N
MW273.25 g/mol
LogP-0.85
Rot. Bonds4

About N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide

N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (PubChem CID 6863844) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
PubChem CID6863844
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC NameN-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H11N5O3/c18-10(6-9-11(19)14-12(20)17-15-9)16-13-7-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,14,17,19,20)/b13-7+
InChIKeyPEFHGNDECNCHLI-NTUHNPAUSA-N
XLogP-0.85
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 6862580
(E)-4-amino-3-(2-benzylidenehydrazinyl)-6-(tert-butyl)-1,2,4-triazin-5(4H)-one
CID 9649703
2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(1E)-3-phenylpropylidene]acetohydrazide
CID 9582574
6-benzyl-2H-[1,2,4]triazine-3,5-dione
CID 576546
4-methyl-5-oxo-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,4-dihydropyrazole-3-carboxamide
CID 5952258
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5336615
N'-[(E)-(2-chloro-6-fluorophenyl)methylidene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
CID 6865280
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)-N'-[(E)-phenylmethylidene]propanehydrazide
CID 6863872
6-Methyl-4-(1-phenylmethylidene)amino-3-thioxo-1,2,4-triazin-5-one
CID 708250
(Z)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 5344058
(E)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide
CID 5346859

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (CID 6863844) is N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The InChIKey is PEFHGNDECNCHLI-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H11N5O3/c18-10(6-9-11(19)14-12(20)17-15-9)16-13-7-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,14,17,19,20)/b13-7+.
What are the key properties of N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide has a molecular weight of 273.25 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is sourced from PubChem (CID 6863844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).