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

C11H9ClFN5O — CID 5348282

IUPAC5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFN5O/c1-6-10(15-11(19)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+
InChIKeyZSRBGAJXCCWIML-LHHJGKSTSA-N
MW281.68 g/mol
LogP1.71
Rot. Bonds3

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

5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 5348282) has the molecular formula C11H9ClFN5O and a molecular weight of 281.68 g/mol. Its IUPAC name is 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID5348282
Molecular FormulaC11H9ClFN5O
Molecular Weight281.68 g/mol
Exact Mass281.05
IUPAC Name5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFN5O/c1-6-10(15-11(19)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+
InChIKeyZSRBGAJXCCWIML-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

5-(4-chlorophenyl)-1,2,4-triazin-3(2H)-one
CID 24229118
4-[(E)-(2-chlorophenyl)methyleneamino]-3-ethyl-1H-1,2,4-triazol-5-one
CID 9574950
3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135802496
N-[(1E)-2-(6-chloro-2-fluorophenyl)-1-azavinyl]aminoamide
CID 6907480
6-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-5-fluoro-1H-pyrimidin-2-one
CID 57818669
3-(2-Chloro-6-fluorophenyl)-5-methyl-2,5-dihydro-1,2,4-triazine
CID 91007682
[(E)-(2-chloro-4-fluorophenyl)methylideneamino]urea
CID 103791901
[(2-Chloro-4-fluorophenyl)methylideneamino]urea
CID 141375682
(E)-5-(2-(2,4-dichlorobenzylidene)hydrazinyl)-1,2,4-triazin-3(2H)-one
CID 9582552
[(2-Chloro-6-fluorophenyl)methylideneamino]urea
CID 2588623
5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 2789648
5-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 2789651

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 5348282) is 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is Cc1n[nH]c(=O)nc1N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is ZSRBGAJXCCWIML-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H9ClFN5O/c1-6-10(15-11(19)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 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-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 5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 5348282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).