methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

C20H19N5O4 — CID 135719914

IUPACmethyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\Nc3nnc(C)c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H19N5O4/c1-13-18(26)22-20(25-23-13)24-21-11-14-5-9-17(10-6-14)29-12-15-3-7-16(8-4-15)19(27)28-2/h3-11H,12H2,1-2H3,(H2,22,24,25,26)/b21-11-
InChIKeyWXQSBPCNDXPGRS-NHDPSOOVSA-N
MW393.40 g/mol
LogP2.28
Rot. Bonds7

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

methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 135719914) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID135719914
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\Nc3nnc(C)c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H19N5O4/c1-13-18(26)22-20(25-23-13)24-21-11-14-5-9-17(10-6-14)29-12-15-3-7-16(8-4-15)19(27)28-2/h3-11H,12H2,1-2H3,(H2,22,24,25,26)/b21-11-
InChIKeyWXQSBPCNDXPGRS-NHDPSOOVSA-N
XLogP2.28
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.28
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'}

Analyze methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

6-methyl-3-[(2E)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733222
3-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733038
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136732879
6-methyl-3-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135810812
[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 135982699
3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136787090
3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733363
6-methyl-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135435472
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135598845
6-methyl-3-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135402301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 135719914) is methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N\Nc3nnc(C)c(=O)[nH]3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is WXQSBPCNDXPGRS-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13-18(26)22-20(25-23-13)24-21-11-14-5-9-17(10-6-14)29-12-15-3-7-16(8-4-15)19(27)28-2/h3-11H,12H2,1-2H3,(H2,22,24,25,26)/b21-11-.
What are the key properties of methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 393.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 135719914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).