3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C11H9ClFN5O — CID 135802496

IUPAC3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C11H9ClFN5O/c1-6-10(19)15-11(18-16-6)17-14-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H2,15,17,18,19)/b14-5+
InChIKeyXGJCOGAOERDFBA-LHHJGKSTSA-N
MW281.68 g/mol
LogP1.71
Rot. Bonds3

About 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135802496) has the molecular formula C11H9ClFN5O and a molecular weight of 281.68 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135802496
Molecular FormulaC11H9ClFN5O
Molecular Weight281.68 g/mol
Exact Mass281.05
IUPAC Name3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C11H9ClFN5O/c1-6-10(19)15-11(18-16-6)17-14-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H2,15,17,18,19)/b14-5+
InChIKeyXGJCOGAOERDFBA-LHHJGKSTSA-N
XLogP1.71
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.68
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

2-Chlorobenzaldehyde (4-hydroxy-6-methyl-2-pyrimidinyl)hydrazone
CID 135421727
2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
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
N'-[(E)-(2-chloro-6-fluorophenyl)methylidene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
CID 6865280
6-methyl-3-[(2E)-2-(3-phenylpropylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135412005
(E)-5-(2-(2-chloro-6-fluorobenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-3(2H)-one
CID 5348282
(E)-N'-(2-chloro-6-fluorobenzylidene)-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanehydrazide
CID 6862661
4-(Trifluoromethyl)benzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412084
3-Fluorobenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135444130
3-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5-ol
CID 135454379
3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135736483
4-(Tri-F-ME)benzaldehyde (6-ME-5-oxo-4,5-dihydro-1,2,4-triazin-3-YL)hydrazone
CID 135922344

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135802496) is 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2c(F)cccc2Cl)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is XGJCOGAOERDFBA-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H9ClFN5O/c1-6-10(19)15-11(18-16-6)17-14-5-7-8(12)3-2-4-9(7)13/h2-5H,1H3,(H2,15,17,18,19)/b14-5+.
What are the key properties of 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 281.68 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135802496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).