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

C23H27N5O4 — CID 136789197

IUPAC3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCCCCOc1ccc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H27N5O4/c1-4-6-13-32-19-12-7-16(14-20(19)31-5-2)15-24-27-23-25-22(29)21(26-28-23)17-8-10-18(30-3)11-9-17/h7-12,14-15H,4-6,13H2,1-3H3,(H2,25,27,28,29)/b24-15+
InChIKeyFEJKAGNSXALSRU-BUVRLJJBSA-N
MW437.50 g/mol
LogP3.86
Rot. Bonds11

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

3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136789197) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136789197
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCCCCOc1ccc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H27N5O4/c1-4-6-13-32-19-12-7-16(14-20(19)31-5-2)15-24-27-23-25-22(29)21(26-28-23)17-8-10-18(30-3)11-9-17/h7-12,14-15H,4-6,13H2,1-3H3,(H2,25,27,28,29)/b24-15+
InChIKeyFEJKAGNSXALSRU-BUVRLJJBSA-N
XLogP3.86
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789274
3-[(2E)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789245
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-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789042
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-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733579
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-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175
[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
CID 136789249

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136789197) is 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is CCCCOc1ccc(/C=N/Nc2nnc(-c3ccc(OC)cc3)c(=O)[nH]2)cc1OCC.
What is the InChIKey of 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is FEJKAGNSXALSRU-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-6-13-32-19-12-7-16(14-20(19)31-5-2)15-24-27-23-25-22(29)21(26-28-23)17-8-10-18(30-3)11-9-17/h7-12,14-15H,4-6,13H2,1-3H3,(H2,25,27,28,29)/b24-15+.
What are the key properties of 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 437.50 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).