[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate

C20H18BrN5O4 — CID 45037629

IUPAC[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/Nc2nncc(-c3ccccc3OC)n2)c(Br)cc1OC(C)=O
InChIInChI=1S/C20H18BrN5O4/c1-12(27)30-19-9-15(21)13(8-18(19)29-3)10-22-25-20-24-16(11-23-26-20)14-6-4-5-7-17(14)28-2/h4-11H,1-3H3,(H,24,25,26)/b22-10+
InChIKeyRGCHSLNUOXUFMB-LSHDLFTRSA-N
MW472.30 g/mol
LogP3.69
Rot. Bonds7

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

[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 45037629) has the molecular formula C20H18BrN5O4 and a molecular weight of 472.30 g/mol. Its IUPAC name is [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID45037629
Molecular FormulaC20H18BrN5O4
Molecular Weight472.30 g/mol
Exact Mass471.05
IUPAC Name[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/Nc2nncc(-c3ccccc3OC)n2)c(Br)cc1OC(C)=O
InChIInChI=1S/C20H18BrN5O4/c1-12(27)30-19-9-15(21)13(8-18(19)29-3)10-22-25-20-24-16(11-23-26-20)14-6-4-5-7-17(14)28-2/h4-11H,1-3H3,(H,24,25,26)/b22-10+
InChIKeyRGCHSLNUOXUFMB-LSHDLFTRSA-N
XLogP3.69
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
CID 171987774
2-[2-methoxy-6-[(Z)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 7765817
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922
2-chloro-3-[(Z)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
CID 7204035
2,4-dichloro-6-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
CID 135435636
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
CID 5056187
[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 168571941
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410123
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013436
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-methylaniline
CID 9014557
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383368

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate (CID 45037629) is [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate is COc1cc(/C=N/Nc2nncc(-c3ccccc3OC)n2)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is RGCHSLNUOXUFMB-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18BrN5O4/c1-12(27)30-19-9-15(21)13(8-18(19)29-3)10-22-25-20-24-16(11-23-26-20)14-6-4-5-7-17(14)28-2/h4-11H,1-3H3,(H,24,25,26)/b22-10+.
What are the key properties of [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
[5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 472.30 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-methoxy-4-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 45037629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).