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

C19H16FN5O4 — CID 135982699

IUPAC[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-3-8-15(16(9-12)28-2)29-18(27)13-4-6-14(20)7-5-13/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10+
InChIKeyRVRAQXLGOLKFIJ-UFFVCSGVSA-N
MW397.37 g/mol
LogP2.29
Rot. Bonds6

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

[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (PubChem CID 135982699) has the molecular formula C19H16FN5O4 and a molecular weight of 397.37 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
PubChem CID135982699
Molecular FormulaC19H16FN5O4
Molecular Weight397.37 g/mol
Exact Mass397.12
IUPAC Name[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-3-8-15(16(9-12)28-2)29-18(27)13-4-6-14(20)7-5-13/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10+
InChIKeyRVRAQXLGOLKFIJ-UFFVCSGVSA-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

[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 135784996
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365
[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 136733729
[2-methoxy-4-[(phthalazin-1-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 6788421
[4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 137059596
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 135719914
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
[4-[(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 5195139
[4-[(Z)-(dimethylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 6297666
3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733501

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (CID 135982699) is [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The InChIKey is RVRAQXLGOLKFIJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16FN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-3-8-15(16(9-12)28-2)29-18(27)13-4-6-14(20)7-5-13/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10+.
What are the key properties of [2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-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-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 135982699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).