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

C12H13N5O3 — CID 135454478

IUPAC3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nncc(=O)[nH]2)c(OC)c1
InChIInChI=1S/C12H13N5O3/c1-19-9-4-3-8(10(5-9)20-2)6-13-16-12-15-11(18)7-14-17-12/h3-7H,1-2H3,(H2,15,16,17,18)/b13-6+
InChIKeyHEPWJUIWEUUZEB-AWNIVKPZSA-N
MW275.27 g/mol
LogP0.63
Rot. Bonds5

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

3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135454478) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135454478
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nncc(=O)[nH]2)c(OC)c1
InChIInChI=1S/C12H13N5O3/c1-19-9-4-3-8(10(5-9)20-2)6-13-16-12-15-11(18)7-14-17-12/h3-7H,1-2H3,(H2,15,16,17,18)/b13-6+
InChIKeyHEPWJUIWEUUZEB-AWNIVKPZSA-N
XLogP0.63
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.63
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

2-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine
CID 17572441
(E)-N'-(2,4-dimethoxybenzylidene)-3-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)propanehydrazide
CID 5347039
2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135454028
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one
CID 135443075
2-[(E)-(2,4-dimethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 49796486
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 135988210
{[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]amino}aminomethane-1-thione
CID 7695076
2-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135462739
2-(N'-(4-Methoxy-benzylidene)-hydrazino)-6-methyl-pyrimidin-4-OL
CID 135509497
[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]urea
CID 139084762
N-[(E)-[(2,4-Dimethoxyphenyl)methylidene]amino]guanidine
CID 9557160
2-[(2,4-Dimethoxyphenyl)methylideneamino]-1-nitroguanidine
CID 3816389

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135454478) is 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(/C=N/Nc2nncc(=O)[nH]2)c(OC)c1.
What is the InChIKey of 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is HEPWJUIWEUUZEB-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-19-9-4-3-8(10(5-9)20-2)6-13-16-12-15-11(18)7-14-17-12/h3-7H,1-2H3,(H2,15,16,17,18)/b13-6+.
What are the key properties of 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 275.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).