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

C13H14BrN5O3 — CID 136788947

IUPAC3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nncc(=O)[nH]2)cc(Br)c1OC
InChIInChI=1S/C13H14BrN5O3/c1-3-22-10-5-8(4-9(14)12(10)21-2)6-15-18-13-17-11(20)7-16-19-13/h4-7H,3H2,1-2H3,(H2,17,18,19,20)/b15-6+
InChIKeyKRKDWFCCVIYKOS-GIDUJCDVSA-N
MW368.19 g/mol
LogP1.78
Rot. Bonds6

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

3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136788947) has the molecular formula C13H14BrN5O3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136788947
Molecular FormulaC13H14BrN5O3
Molecular Weight368.19 g/mol
Exact Mass367.03
IUPAC Name3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nncc(=O)[nH]2)cc(Br)c1OC
InChIInChI=1S/C13H14BrN5O3/c1-3-22-10-5-8(4-9(14)12(10)21-2)6-15-18-13-17-11(20)7-16-19-13/h4-7H,3H2,1-2H3,(H2,17,18,19,20)/b15-6+
InChIKeyKRKDWFCCVIYKOS-GIDUJCDVSA-N
XLogP1.78
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.78
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-[(3,5-dibromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788957
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788952
3-[(2E)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733570
3-[(2E)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733216
3-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136859969
N'-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120919
3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733711
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238
2-[(2Z)-2-[(4-ethoxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787545
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136788947) is 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CCOc1cc(/C=N/Nc2nncc(=O)[nH]2)cc(Br)c1OC.
What is the InChIKey of 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is KRKDWFCCVIYKOS-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H14BrN5O3/c1-3-22-10-5-8(4-9(14)12(10)21-2)6-15-18-13-17-11(20)7-16-19-13/h4-7H,3H2,1-2H3,(H2,17,18,19,20)/b15-6+.
What are the key properties of 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 368.19 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).