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

C12H10ClFN6O3 — CID 6862662

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-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/c1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN6O3/c13-7-2-1-3-8(14)6(7)4-16-18-9(21)5-15-10-11(22)17-12(23)20-19-10/h1-4H,5H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-4+
InChIKeyNFMHRLOVLDIRAD-AYSLTRBKSA-N
MW340.70 g/mol
LogP-0.19
Rot. Bonds5

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

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (PubChem CID 6862662) has the molecular formula C12H10ClFN6O3 and a molecular weight of 340.70 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
PubChem CID6862662
Molecular FormulaC12H10ClFN6O3
Molecular Weight340.70 g/mol
Exact Mass340.05
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-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/c1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN6O3/c13-7-2-1-3-8(14)6(7)4-16-18-9(21)5-15-10-11(22)17-12(23)20-19-10/h1-4H,5H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-4+
InChIKeyNFMHRLOVLDIRAD-AYSLTRBKSA-N
XLogP-0.19
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.70
LogP ≤ 5-0.19
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

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)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863889
2,4-Dichlorobenzaldehyde (3,5-dihydroxy-1,2,4-triazin-6-YL)hydrazone
CID 9630023
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
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
3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-(2-fluorobenzylidene)propanohydrazide
CID 5344084
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylidene]acetohydrazide
CID 5347043
2-[(2Z)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]-2-oxo-N-(propan-2-yl)acetamide
CID 6150522
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-(2-fluorobenzylidene)acetohydrazide
CID 6865274
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-fluorophenyl)methylideneamino]propanamide
CID 5710737

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide (CID 6862662) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-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/c1c(F)cccc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
The InChIKey is NFMHRLOVLDIRAD-AYSLTRBKSA-N. The full InChI is InChI=1S/C12H10ClFN6O3/c13-7-2-1-3-8(14)6(7)4-16-18-9(21)5-15-10-11(22)17-12(23)20-19-10/h1-4H,5H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-4+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide has a molecular weight of 340.70 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide is sourced from PubChem (CID 6862662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).