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

C17H14FN5O2 — CID 136789172

IUPAC3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3ccccc3F)[nH]c2=O)cc1
InChIInChI=1S/C17H14FN5O2/c1-25-13-8-6-11(7-9-13)15-16(24)20-17(23-21-15)22-19-10-12-4-2-3-5-14(12)18/h2-10H,1H3,(H2,20,22,23,24)/b19-10+
InChIKeyNPAYLJIKOMROCK-VXLYETTFSA-N
MW339.33 g/mol
LogP2.43
Rot. Bonds5

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

3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136789172) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136789172
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3ccccc3F)[nH]c2=O)cc1
InChIInChI=1S/C17H14FN5O2/c1-25-13-8-6-11(7-9-13)15-16(24)20-17(23-21-15)22-19-10-12-4-2-3-5-14(12)18/h2-10H,1H3,(H2,20,22,23,24)/b19-10+
InChIKeyNPAYLJIKOMROCK-VXLYETTFSA-N
XLogP2.43
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-benzyl-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135506051
6-benzyl-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526872
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421191
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421222
3-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135488697
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
6-[(4-Methoxyphenyl)methyl]-3-[(2E)-2-[(5-methylfuran-2-YL)methylidene]hydrazin-1-YL]-2,5-dihydro-1,2,4-triazin-5-one
CID 135472801
6-(4-methoxyphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 7063885
4-Methoxybenzaldehyde (5-oxo-6-phenyl-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135411612

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136789172) is 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(N/N=C/c3ccccc3F)[nH]c2=O)cc1.
What is the InChIKey of 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is NPAYLJIKOMROCK-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-25-13-8-6-11(7-9-13)15-16(24)20-17(23-21-15)22-19-10-12-4-2-3-5-14(12)18/h2-10H,1H3,(H2,20,22,23,24)/b19-10+.
What are the key properties of 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 339.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).