3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

C18H16BrN5O3 — CID 136789165

IUPAC3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3cc(Br)ccc3OC)[nH]c2=O)cc1
InChIInChI=1S/C18H16BrN5O3/c1-26-14-6-3-11(4-7-14)16-17(25)21-18(24-22-16)23-20-10-12-9-13(19)5-8-15(12)27-2/h3-10H,1-2H3,(H2,21,23,24,25)/b20-10+
InChIKeyJDLSJRSTMQXIBF-KEBDBYFISA-N
MW430.26 g/mol
LogP3.06
Rot. Bonds6

About 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136789165) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136789165
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3cc(Br)ccc3OC)[nH]c2=O)cc1
InChIInChI=1S/C18H16BrN5O3/c1-26-14-6-3-11(4-7-14)16-17(25)21-18(24-22-16)23-20-10-12-9-13(19)5-8-15(12)27-2/h3-10H,1-2H3,(H2,21,23,24,25)/b20-10+
InChIKeyJDLSJRSTMQXIBF-KEBDBYFISA-N
XLogP3.06
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789255
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789184
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-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789185
2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788418
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789183
[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
CID 136789249
3-[(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789199

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136789165) is 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(N/N=C/c3cc(Br)ccc3OC)[nH]c2=O)cc1.
What is the InChIKey of 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is JDLSJRSTMQXIBF-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16BrN5O3/c1-26-14-6-3-11(4-7-14)16-17(25)21-18(24-22-16)23-20-10-12-9-13(19)5-8-15(12)27-2/h3-10H,1-2H3,(H2,21,23,24,25)/b20-10+.
What are the key properties of 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 430.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).