3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium

C21H13N7O2 — CID 155812661

IUPAC3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccccc2)c1-c1nnc(-c2ccccn2)c(-c2ccccn2)n1
InChIInChI=1S/C21H13N7O2/c29-28-20(17(27-30-28)14-8-2-1-3-9-14)21-24-18(15-10-4-6-12-22-15)19(25-26-21)16-11-5-7-13-23-16/h1-13H
InChIKeyLZWIXBRYMPTPMJ-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.95
Rot. Bonds4

About 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium

3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 155812661) has the molecular formula C21H13N7O2 and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID155812661
Molecular FormulaC21H13N7O2
Molecular Weight395.38 g/mol
Exact Mass395.11
IUPAC Name3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccccc2)c1-c1nnc(-c2ccccn2)c(-c2ccccn2)n1
InChIInChI=1S/C21H13N7O2/c29-28-20(17(27-30-28)14-8-2-1-3-9-14)21-24-18(15-10-4-6-12-22-15)19(25-26-21)16-11-5-7-13-23-16/h1-13H
InChIKeyLZWIXBRYMPTPMJ-UHFFFAOYSA-N
XLogP2.95
TPSA117.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium (CID 155812661) is 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(-c2ccccc2)c1-c1nnc(-c2ccccn2)c(-c2ccccn2)n1.
What is the InChIKey of 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is LZWIXBRYMPTPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N7O2/c29-28-20(17(27-30-28)14-8-2-1-3-9-14)21-24-18(15-10-4-6-12-22-15)19(25-26-21)16-11-5-7-13-23-16/h1-13H.
What are the key properties of 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 395.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 155812661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).