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

C10H8N6O4 — CID 136732944

IUPAC5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cn[nH]1
InChIInChI=1S/C10H8N6O4/c17-8-2-1-6(3-7(8)16(19)20)4-11-14-9-5-12-15-10(18)13-9/h1-5,17H,(H2,13,14,15,18)/b11-4+
InChIKeyIZURFTBKOAYXIX-NYYWCZLTSA-N
MW276.21 g/mol
LogP0.22
Rot. Bonds4

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

5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 136732944) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID136732944
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cn[nH]1
InChIInChI=1S/C10H8N6O4/c17-8-2-1-6(3-7(8)16(19)20)4-11-14-9-5-12-15-10(18)13-9/h1-5,17H,(H2,13,14,15,18)/b11-4+
InChIKeyIZURFTBKOAYXIX-NYYWCZLTSA-N
XLogP0.22
TPSA146.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2788039
5-chloro-4-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 3476263
5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110341476
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629
4-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-2-nitrophenol
CID 177469296
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
5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789180
5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2791054
5-[(2E)-2-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510031
2-nitro-4-[(E)-(1,3-thiazol-2-ylhydrazinylidene)methyl]phenol
CID 135570869
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 136732944) is 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is O=c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cn[nH]1.
What is the InChIKey of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is IZURFTBKOAYXIX-NYYWCZLTSA-N. The full InChI is InChI=1S/C10H8N6O4/c17-8-2-1-6(3-7(8)16(19)20)4-11-14-9-5-12-15-10(18)13-9/h1-5,17H,(H2,13,14,15,18)/b11-4+.
What are the key properties of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 276.21 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 136732944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).