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

C12H13N5O3 — CID 110337120

IUPAC5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1OC
InChIInChI=1S/C12H13N5O3/c1-19-9-5-3-4-8(11(9)20-2)6-13-16-10-7-14-17-12(18)15-10/h3-7H,1-2H3,(H2,15,16,17,18)/b13-6+
InChIKeyLHPYBCICKXFTGI-AWNIVKPZSA-N
MW275.27 g/mol
LogP0.63
Rot. Bonds5

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

5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110337120) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110337120
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1OC
InChIInChI=1S/C12H13N5O3/c1-19-9-5-3-4-8(11(9)20-2)6-13-16-10-7-14-17-12(18)15-10/h3-7H,1-2H3,(H2,15,16,17,18)/b13-6+
InChIKeyLHPYBCICKXFTGI-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

5-[(2E)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510008
5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110339186
5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2857124
5-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789166
5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337104
5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2791054
5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2788039
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-fluoroaniline
CID 9076349
2-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrimidin-6-one
CID 5335657
5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110341476
5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789180
5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110338572

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110337120) is 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1OC.
What is the InChIKey of 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is LHPYBCICKXFTGI-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-19-9-5-3-4-8(11(9)20-2)6-13-16-10-7-14-17-12(18)15-10/h3-7H,1-2H3,(H2,15,16,17,18)/b13-6+.
What are the key properties of 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-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 5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110337120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).