6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium

C15H10N4O3 — CID 6409490

IUPAC6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium
SMILESO=[N+]([O-])c1ccc(-c2c[n+]([O-])c(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H10N4O3/c20-18-10-14(11-6-8-13(9-7-11)19(21)22)16-17-15(18)12-4-2-1-3-5-12/h1-10H
InChIKeyPSSOMKQFLCALCN-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.35
Rot. Bonds3

About 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium

6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium (PubChem CID 6409490) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium.

Molecular Properties

Compound Name6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium
PubChem CID6409490
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium
SMILESO=[N+]([O-])c1ccc(-c2c[n+]([O-])c(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H10N4O3/c20-18-10-14(11-6-8-13(9-7-11)19(21)22)16-17-15(18)12-4-2-1-3-5-12/h1-10H
InChIKeyPSSOMKQFLCALCN-UHFFFAOYSA-N
XLogP2.35
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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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Related Compounds

6-(4-chlorophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium
CID 11231429
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
5-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-oxadiazol-4-ium
CID 10869781
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-(4-iodophenyl)-5-(4-nitrophenyl)-1-phenyltetrazol-1-ium
CID 91582307
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-(4-nitrophenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium
CID 177499364
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919
arsane;nitrobenzene
CID 174282180

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium?
The IUPAC name of 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium (CID 6409490) is 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium.
What is the SMILES notation for 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium?
The canonical SMILES for 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium is O=[N+]([O-])c1ccc(-c2c[n+]([O-])c(-c3ccccc3)nn2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium?
The InChIKey is PSSOMKQFLCALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c20-18-10-14(11-6-8-13(9-7-11)19(21)22)16-17-15(18)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium?
6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium has a molecular weight of 294.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-4-oxido-3-phenyl-1,2,4-triazin-4-ium is sourced from PubChem (CID 6409490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).