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

C12H12N6O5 — CID 135704602

IUPAC5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(=O)[nH]nc2C)c1O
InChIInChI=1S/C12H12N6O5/c1-6-11(14-12(20)17-15-6)16-13-5-7-3-8(18(21)22)4-9(23-2)10(7)19/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5+
InChIKeyYVVMXDFXJFVZLJ-WLRTZDKTSA-N
MW320.27 g/mol
LogP0.54
Rot. Bonds5

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

5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 135704602) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID135704602
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(=O)[nH]nc2C)c1O
InChIInChI=1S/C12H12N6O5/c1-6-11(14-12(20)17-15-6)16-13-5-7-3-8(18(21)22)4-9(23-2)10(7)19/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5+
InChIKeyYVVMXDFXJFVZLJ-WLRTZDKTSA-N
XLogP0.54
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 135412189
[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 135460439
N-(2-cyanoethyl)-N'-{2-hydroxy-5-nitro-3-methoxybenzylidene}acetohydrazide
CID 135433329
2-[(E)-(2,3-dimethoxy-5-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 11471598
2-Methoxy-6-[(3-methoxyphenyl)iminomethyl]-4-nitrophenol
CID 3972787
(2E)-N-{3-[(E)-[(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene]amino]propyl}-2-(N-hydroxyimino)acetamide
CID 135957307
2-methoxy-4-nitro-6-((E)-{[3-(trifluoromethyl)phenyl]imino}methyl)phenol
CID 791760
2-[(E)-(2,3-dimethoxy-5-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 172963929
[(4-Hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 4834395
N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2-(hydroxyamino)propanehydrazide
CID 156025441
6-[(1E)-2-(4-fluorophenyl)-2-azavinyl]-2-methoxy-4-nitrophenol
CID 4062923

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 135704602) is 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(=O)[nH]nc2C)c1O.
What is the InChIKey of 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is YVVMXDFXJFVZLJ-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H12N6O5/c1-6-11(14-12(20)17-15-6)16-13-5-7-3-8(18(21)22)4-9(23-2)10(7)19/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5+.
What are the key properties of 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 320.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 135704602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).