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

C11H10FN5O — CID 135444130

IUPAC3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C11H10FN5O/c1-7-10(18)14-11(17-15-7)16-13-6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H2,14,16,17,18)/b13-6+
InChIKeyISBGGTIHUJXRHM-AWNIVKPZSA-N
MW247.23 g/mol
LogP1.06
Rot. Bonds3

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

3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135444130) has the molecular formula C11H10FN5O and a molecular weight of 247.23 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135444130
Molecular FormulaC11H10FN5O
Molecular Weight247.23 g/mol
Exact Mass247.09
IUPAC Name3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C11H10FN5O/c1-7-10(18)14-11(17-15-7)16-13-6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H2,14,16,17,18)/b13-6+
InChIKeyISBGGTIHUJXRHM-AWNIVKPZSA-N
XLogP1.06
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.06
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

(E)-6-methyl-3-(2-(2-phenylpropylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135412003
6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479797
6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135487277
(1E,2E)-2-methyl-3-phenylacrylaldehyde (5-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 6863503
(E)-4-amino-3-(2-benzylidenehydrazinyl)-6-(tert-butyl)-1,2,4-triazin-5(4H)-one
CID 9649703
2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
2-(N'-(4-Fluoro-benzylidene)-hydrazino)-6-methyl-pyrimidin-4-OL
CID 135454399
6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479805
3-((E)-2-((E)-2-methyl-3-phenylallylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135454473
6-methyl-4-{[(E)-phenylmethylidene]amino}-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 5336615
6-methyl-4-((E)-((E)-3-phenylallylidene)amino)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 6870259
6-methyl-3-[(2E)-2-(3-phenylpropylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135412005

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135444130) is 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2cccc(F)c2)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ISBGGTIHUJXRHM-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10FN5O/c1-7-10(18)14-11(17-15-7)16-13-6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H2,14,16,17,18)/b13-6+.
What are the key properties of 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 247.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135444130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).