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

C13H13N5O3 — CID 6863872

IUPACN-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C13H13N5O3/c19-11(17-14-8-9-4-2-1-3-5-9)7-6-10-12(20)15-13(21)18-16-10/h1-5,8H,6-7H2,(H,17,19)(H2,15,18,20,21)/b14-8+
InChIKeyHJGVSBNGOXWACR-RIYZIHGNSA-N
MW287.28 g/mol
LogP-0.46
Rot. Bonds5

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

N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 6863872) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID6863872
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C13H13N5O3/c19-11(17-14-8-9-4-2-1-3-5-9)7-6-10-12(20)15-13(21)18-16-10/h1-5,8H,6-7H2,(H,17,19)(H2,15,18,20,21)/b14-8+
InChIKeyHJGVSBNGOXWACR-RIYZIHGNSA-N
XLogP-0.46
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.46
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

6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione
CID 253363
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 6862580
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
N-benzyl-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanamide
CID 4103758
(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
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}propanehydrazide
CID 5347114
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide
CID 5398286
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-fluorophenyl)methylidene]propanehydrazide
CID 6862581
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-fluorophenyl)methylidene]acetohydrazide
CID 6862582

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 6863872) is N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is HJGVSBNGOXWACR-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-11(17-14-8-9-4-2-1-3-5-9)7-6-10-12(20)15-13(21)18-16-10/h1-5,8H,6-7H2,(H,17,19)(H2,15,18,20,21)/b14-8+.
What are the key properties of N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 287.28 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 6863872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).