[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

C19H16FN5O4 — CID 135784989

IUPAC[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESCOc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C19H16FN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-7-8-15(16(9-12)28-2)29-18(27)13-5-3-4-6-14(13)20/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10-
InChIKeyNECLDKHZNZNQNI-FBHDLOMBSA-N
MW397.37 g/mol
LogP2.29
Rot. Bonds6

About [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 135784989) has the molecular formula C19H16FN5O4 and a molecular weight of 397.37 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID135784989
Molecular FormulaC19H16FN5O4
Molecular Weight397.37 g/mol
Exact Mass397.12
IUPAC Name[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESCOc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C19H16FN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-7-8-15(16(9-12)28-2)29-18(27)13-5-3-4-6-14(13)20/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10-
InChIKeyNECLDKHZNZNQNI-FBHDLOMBSA-N
XLogP2.29
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
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-(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
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
methyl 4-[[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135675929
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6872889
[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 6872510
5-[2-(Aminocarbonyl)carbohydrazonoyl]-2-methoxyphenyl 4-methylbenzoate
CID 6872733
4-[2-(Aminocarbonyl)carbohydrazonoyl]-2-methoxyphenyl 4-methylbenzoate
CID 6872527
4-(2-(Aminocarbothioyl)carbohydrazonoyl)-2-methoxyphenyl benzoate
CID 1647623
4-(2-(Aminocarbonyl)carbohydrazonoyl)-2-methoxyphenyl benzoate
CID 4086564

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 135784989) is [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is COc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is NECLDKHZNZNQNI-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16FN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-7-8-15(16(9-12)28-2)29-18(27)13-5-3-4-6-14(13)20/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10-.
What are the key properties of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 397.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 135784989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).