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

C12H12N6O5 — CID 135412189

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

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

5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 135412189) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID135412189
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H12N6O5/c1-6-11(14-12(20)17-15-6)16-13-5-7-3-8(18(21)22)10(19)9(4-7)23-2/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5+
InChIKeyXXAVQJFXFMQFLB-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_B(215)', '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-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
CID 135608138
methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
CID 135401288
[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 135460439
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
3-Nitro-4-methoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 9582729
4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433345
(E)-N-[(E)-benzylideneamino]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 66572446
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 136116847
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]prop-2-enamide
CID 136242673
(E)-3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 136242675

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 135412189) is 5-[(2E)-2-[(4-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-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is XXAVQJFXFMQFLB-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)10(19)9(4-7)23-2/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5+.
What are the key properties of 5-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(4-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-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 135412189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).