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

C10H8N6O3 — CID 135515675

IUPAC3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H8N6O3/c17-9-6-12-15-10(13-9)14-11-5-7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,13,14,15,17)/b11-5+
InChIKeyPKXOHMBUGSVRLG-VZUCSPMQSA-N
MW260.21 g/mol
LogP0.52
Rot. Bonds4

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

3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135515675) has the molecular formula C10H8N6O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135515675
Molecular FormulaC10H8N6O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H8N6O3/c17-9-6-12-15-10(13-9)14-11-5-7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,13,14,15,17)/b11-5+
InChIKeyPKXOHMBUGSVRLG-VZUCSPMQSA-N
XLogP0.52
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135515675) is 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PKXOHMBUGSVRLG-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H8N6O3/c17-9-6-12-15-10(13-9)14-11-5-7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,13,14,15,17)/b11-5+.
What are the key properties of 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 260.21 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135515675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).