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

C19H17N5O4 — CID 136789249

IUPAC[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1ccc(-c2nnc(N/N=C/c3ccc(OC(C)=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H17N5O4/c1-12(25)28-16-7-3-13(4-8-16)11-20-23-19-21-18(26)17(22-24-19)14-5-9-15(27-2)10-6-14/h3-11H,1-2H3,(H2,21,23,24,26)/b20-11+
InChIKeySNVMUFHZAOKBOB-RGVLZGJSSA-N
MW379.38 g/mol
LogP2.21
Rot. Bonds6

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

[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 136789249) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID136789249
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1ccc(-c2nnc(N/N=C/c3ccc(OC(C)=O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H17N5O4/c1-12(25)28-16-7-3-13(4-8-16)11-20-23-19-21-18(26)17(22-24-19)14-5-9-15(27-2)10-6-14/h3-11H,1-2H3,(H2,21,23,24,26)/b20-11+
InChIKeySNVMUFHZAOKBOB-RGVLZGJSSA-N
XLogP2.21
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.21
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

3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-[(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789199
3-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789274
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789183
3-[(2E)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789255

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate (CID 136789249) is [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate is COc1ccc(-c2nnc(N/N=C/c3ccc(OC(C)=O)cc3)[nH]c2=O)cc1.
What is the InChIKey of [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is SNVMUFHZAOKBOB-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12(25)28-16-7-3-13(4-8-16)11-20-23-19-21-18(26)17(22-24-19)14-5-9-15(27-2)10-6-14/h3-11H,1-2H3,(H2,21,23,24,26)/b20-11+.
What are the key properties of [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 379.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 136789249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).