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

C13H12FN5O3 — CID 5398286

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(F)cc1
InChIInChI=1S/C13H12FN5O3/c14-9-3-1-8(2-4-9)7-15-18-11(20)6-5-10-12(21)16-13(22)19-17-10/h1-4,7H,5-6H2,(H,18,20)(H2,16,19,21,22)/b15-7-
InChIKeyVWBCSSSWHICKJI-CHHVJCJISA-N
MW305.27 g/mol
LogP-0.32
Rot. Bonds5

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide (PubChem CID 5398286) has the molecular formula C13H12FN5O3 and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide
PubChem CID5398286
Molecular FormulaC13H12FN5O3
Molecular Weight305.27 g/mol
Exact Mass305.09
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(F)cc1
InChIInChI=1S/C13H12FN5O3/c14-9-3-1-8(2-4-9)7-15-18-11(20)6-5-10-12(21)16-13(22)19-17-10/h1-4,7H,5-6H2,(H,18,20)(H2,16,19,21,22)/b15-7-
InChIKeyVWBCSSSWHICKJI-CHHVJCJISA-N
XLogP-0.32
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-0.32
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N'-[(E)-(2-chloro-6-fluorophenyl)methylidene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
CID 6865280
N-benzyl-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanamide
CID 4103758
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)-N'-[(E)-phenylmethylidene]propanehydrazide
CID 6863872
(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
N'-[(Z)-(2-Fluorophenyl)methylidene]-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-YL)propanehydrazide
CID 5901194
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
(E)-N'-(2-chloro-6-fluorobenzylidene)-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanehydrazide
CID 6862661

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide (CID 5398286) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(F)cc1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide?
The InChIKey is VWBCSSSWHICKJI-CHHVJCJISA-N. The full InChI is InChI=1S/C13H12FN5O3/c14-9-3-1-8(2-4-9)7-15-18-11(20)6-5-10-12(21)16-13(22)19-17-10/h1-4,7H,5-6H2,(H,18,20)(H2,16,19,21,22)/b15-7-.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide has a molecular weight of 305.27 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5398286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).