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

C11H10N6O5 — CID 110341476

IUPAC5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cc([N+](=O)[O-])c(/C=N/Nc2cn[nH]c(=O)n2)cc1O
InChIInChI=1S/C11H10N6O5/c1-22-9-3-7(17(20)21)6(2-8(9)18)4-12-15-10-5-13-16-11(19)14-10/h2-5,18H,1H3,(H2,14,15,16,19)/b12-4+
InChIKeyVWNXZBIKDSAXAM-UUILKARUSA-N
MW306.24 g/mol
LogP0.23
Rot. Bonds5

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

5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110341476) has the molecular formula C11H10N6O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110341476
Molecular FormulaC11H10N6O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cc([N+](=O)[O-])c(/C=N/Nc2cn[nH]c(=O)n2)cc1O
InChIInChI=1S/C11H10N6O5/c1-22-9-3-7(17(20)21)6(2-8(9)18)4-12-15-10-5-13-16-11(19)14-10/h2-5,18H,1H3,(H2,14,15,16,19)/b12-4+
InChIKeyVWNXZBIKDSAXAM-UUILKARUSA-N
XLogP0.23
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2788039
5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 136732944
5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2791054
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341510
5-[(2E)-2-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510031
5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337120
5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2857124
5-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 135412139
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
CID 9076217
2-(4-chlorophenyl)-N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 110515806
3,4-dichloro-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]aniline
CID 9058963
5-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789166

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110341476) is 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1cc([N+](=O)[O-])c(/C=N/Nc2cn[nH]c(=O)n2)cc1O.
What is the InChIKey of 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is VWNXZBIKDSAXAM-UUILKARUSA-N. The full InChI is InChI=1S/C11H10N6O5/c1-22-9-3-7(17(20)21)6(2-8(9)18)4-12-15-10-5-13-16-11(19)14-10/h2-5,18H,1H3,(H2,14,15,16,19)/b12-4+.
What are the key properties of 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 306.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110341476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).