3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide

C13H13FN6O3 — CID 5344084

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1F
InChIInChI=1S/C13H13FN6O3/c14-9-4-2-1-3-8(9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7-
InChIKeyAYPXIAZAJFHTET-APSNUPSMSA-N
MW320.28 g/mol
LogP-0.45
Rot. Bonds6

About 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide (PubChem CID 5344084) has the molecular formula C13H13FN6O3 and a molecular weight of 320.28 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
PubChem CID5344084
Molecular FormulaC13H13FN6O3
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1F
InChIInChI=1S/C13H13FN6O3/c14-9-4-2-1-3-8(9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7-
InChIKeyAYPXIAZAJFHTET-APSNUPSMSA-N
XLogP-0.45
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 5-0.45
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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Related Compounds

2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-phenylmethylidene]propanehydrazide (non-preferred name)
CID 9582603
(E)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)-N'-(2-phenylpropylidene)acetohydrazide
CID 9582577
3-((3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)-N'-(4-(trifluoromethyl)benzylidene)propanehydrazide
CID 5347024
N'-(2-chloro-6-fluorobenzylidene)-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5449904
N-[(E)-(2-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 6862623
N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863889
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864480
N'-(4-chlorobenzylidene)-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5346869
N'-(4-bromobenzylidene)-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5449896
(E)-N'-(2-chloro-6-fluorobenzylidene)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)acetohydrazide
CID 6862662
2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-(2-fluorophenyl)methylidene]propanehydrazide (non-preferred name)
CID 9582602
N'-[(E)-(2-Chloro-6-fluorophenyl)methylidene]-2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]propanohydrazide
CID 9582606

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide (CID 5344084) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide is O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1F.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
The InChIKey is AYPXIAZAJFHTET-APSNUPSMSA-N. The full InChI is InChI=1S/C13H13FN6O3/c14-9-4-2-1-3-8(9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7-.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide has a molecular weight of 320.28 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5344084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).