3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C20H20BrN5O3 — CID 136787090

IUPAC3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O3/c1-3-28-18-10-15(11-22-25-20-23-19(27)13(2)24-26-20)6-9-17(18)29-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3,(H2,23,25,26,27)/b22-11+
InChIKeyJGLWKOYNTQATDD-SSDVNMTOSA-N
MW458.32 g/mol
LogP3.66
Rot. Bonds8

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

3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136787090) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136787090
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O3/c1-3-28-18-10-15(11-22-25-20-23-19(27)13(2)24-26-20)6-9-17(18)29-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3,(H2,23,25,26,27)/b22-11+
InChIKeyJGLWKOYNTQATDD-SSDVNMTOSA-N
XLogP3.66
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.66
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-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733363
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-[(2E)-2-[[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 137220339
3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733595
2-[(2Z)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788558
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-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136740643
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 136788736
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368592
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136787090) is 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is JGLWKOYNTQATDD-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-3-28-18-10-15(11-22-25-20-23-19(27)13(2)24-26-20)6-9-17(18)29-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3,(H2,23,25,26,27)/b22-11+.
What are the key properties of 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 458.32 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136787090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).