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

C14H13N5O3 — CID 6863868

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H13N5O3/c20-12(9-11-13(21)16-14(22)19-17-11)18-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,20)(H2,16,19,21,22)/b7-4+,15-8+
InChIKeyNWROYOQUAYLGCL-DUEVJXGLSA-N
MW299.29 g/mol
LogP-0.18
Rot. Bonds5

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6863868) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID6863868
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H13N5O3/c20-12(9-11-13(21)16-14(22)19-17-11)18-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,20)(H2,16,19,21,22)/b7-4+,15-8+
InChIKeyNWROYOQUAYLGCL-DUEVJXGLSA-N
XLogP-0.18
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.18
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
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
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6863844
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-((E)-((E)-3-phenylallylidene)amino)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 6870259
6-methyl-3-[(2E)-2-(3-phenylpropylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135412005
6-Methyl-4-(1-phenylmethylidene)amino-3-thioxo-1,2,4-triazin-5-one
CID 708250

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (CID 6863868) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is NWROYOQUAYLGCL-DUEVJXGLSA-N. The full InChI is InChI=1S/C14H13N5O3/c20-12(9-11-13(21)16-14(22)19-17-11)18-15-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,20)(H2,16,19,21,22)/b7-4+,15-8+.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 299.29 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6863868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).