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

C12H12N6O3 — CID 6863889

IUPACN-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H12N6O3/c19-9(16-14-6-8-4-2-1-3-5-8)7-13-10-11(20)15-12(21)18-17-10/h1-6H,7H2,(H,13,17)(H,16,19)(H2,15,18,20,21)/b14-6+
InChIKeyPDLAYKOXZUSYNZ-MKMNVTDBSA-N
MW288.27 g/mol
LogP-0.98
Rot. Bonds5

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

N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 6863889) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID6863889
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC NameN-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H12N6O3/c19-9(16-14-6-8-4-2-1-3-5-8)7-13-10-11(20)15-12(21)18-17-10/h1-6H,7H2,(H,13,17)(H,16,19)(H2,15,18,20,21)/b14-6+
InChIKeyPDLAYKOXZUSYNZ-MKMNVTDBSA-N
XLogP-0.98
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 6863889) is N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is O=C(CNc1n[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)amino]acetamide?
The InChIKey is PDLAYKOXZUSYNZ-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12N6O3/c19-9(16-14-6-8-4-2-1-3-5-8)7-13-10-11(20)15-12(21)18-17-10/h1-6H,7H2,(H,13,17)(H,16,19)(H2,15,18,20,21)/b14-6+.
What are the key properties of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 288.27 g/mol, XLogP of -0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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)amino]acetamide is sourced from PubChem (CID 6863889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).