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

C15H17N5O4 — CID 135567917

IUPACethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=N/Nc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C15H17N5O4/c1-3-23-13(21)9-24-12-7-5-4-6-11(12)8-16-19-15-17-14(22)10(2)18-20-15/h4-8H,3,9H2,1-2H3,(H2,17,19,20,22)/b16-8+
InChIKeyOPEOTHCMZCIONX-LZYBPNLTSA-N
MW331.33 g/mol
LogP0.86
Rot. Bonds7

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

ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 135567917) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID135567917
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Nameethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=N/Nc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C15H17N5O4/c1-3-23-13(21)9-24-12-7-5-4-6-11(12)8-16-19-15-17-14(22)10(2)18-20-15/h4-8H,3,9H2,1-2H3,(H2,17,19,20,22)/b16-8+
InChIKeyOPEOTHCMZCIONX-LZYBPNLTSA-N
XLogP0.86
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.86
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 ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

{4-[2-(6-Methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)carbohydrazonoyl]phenoxy}acetic acid
CID 135814822
2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-(2-ethoxyphenyl)methylidene]acetohydrazide
CID 6863854
2-(Benzyloxy)benzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412070
2,5-Dimethoxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135454485
2-Butoxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135533759
4-Ethoxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135567689
3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784783
3-[(2Z)-2-[[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784784
3-[(2Z)-2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784920
3-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820842
3-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847822
3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 135567917) is ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1/C=N/Nc1nnc(C)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is OPEOTHCMZCIONX-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-3-23-13(21)9-24-12-7-5-4-6-11(12)8-16-19-15-17-14(22)10(2)18-20-15/h4-8H,3,9H2,1-2H3,(H2,17,19,20,22)/b16-8+.
What are the key properties of ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 331.33 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135567917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).