(1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate

C21H14N4O4 — CID 14903295

IUPAC(1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
SMILESO=C1N(c2ccccc2)C([O-])=N/[N+]1=C(/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O4/c26-20-22-24(21(27)23(20)17-9-5-2-6-10-17)19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)25(28)29/h1-14H/b24-19-
InChIKeyLEFOSWPZJRXGPU-CLCOLTQESA-N
MW386.37 g/mol
LogP2.72
Rot. Bonds4

About (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate

(1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate (PubChem CID 14903295) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
PubChem CID14903295
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name(1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
SMILESO=C1N(c2ccccc2)C([O-])=N/[N+]1=C(/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O4/c26-20-22-24(21(27)23(20)17-9-5-2-6-10-17)19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)25(28)29/h1-14H/b24-19-
InChIKeyLEFOSWPZJRXGPU-CLCOLTQESA-N
XLogP2.72
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The IUPAC name of (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate (CID 14903295) is (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The canonical SMILES for (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate is O=C1N(c2ccccc2)C([O-])=N/[N+]1=C(/c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The InChIKey is LEFOSWPZJRXGPU-CLCOLTQESA-N. The full InChI is InChI=1S/C21H14N4O4/c26-20-22-24(21(27)23(20)17-9-5-2-6-10-17)19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)25(28)29/h1-14H/b24-19-.
What are the key properties of (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
(1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate has a molecular weight of 386.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-nitrophenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate is sourced from PubChem (CID 14903295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).