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

C10H8N6O4 — CID 135412116

IUPAC3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C10H8N6O4/c17-8-2-1-6(3-7(8)16(19)20)4-11-14-10-13-9(18)5-12-15-10/h1-5,17H,(H2,13,14,15,18)/b11-4+
InChIKeyVLTMPXCTXLSLQC-NYYWCZLTSA-N
MW276.21 g/mol
LogP0.22
Rot. Bonds4

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

3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135412116) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135412116
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C10H8N6O4/c17-8-2-1-6(3-7(8)16(19)20)4-11-14-10-13-9(18)5-12-15-10/h1-5,17H,(H2,13,14,15,18)/b11-4+
InChIKeyVLTMPXCTXLSLQC-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135412116) is 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is VLTMPXCTXLSLQC-NYYWCZLTSA-N. The full InChI is InChI=1S/C10H8N6O4/c17-8-2-1-6(3-7(8)16(19)20)4-11-14-10-13-9(18)5-12-15-10/h1-5,17H,(H2,13,14,15,18)/b11-4+.
What are the key properties of 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-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 3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135412116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).