3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium

C12H8N4O2 — CID 6404881

IUPAC3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium
SMILES[O-][n+]1cc(-c2ccncc2)nnc1-c1ccco1
InChIInChI=1S/C12H8N4O2/c17-16-8-10(9-3-5-13-6-4-9)14-15-12(16)11-2-1-7-18-11/h1-8H
InChIKeySBTIYNVJXFLCMB-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.43
Rot. Bonds2

About 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium

3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium (PubChem CID 6404881) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium.

Molecular Properties

Compound Name3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium
PubChem CID6404881
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium
SMILES[O-][n+]1cc(-c2ccncc2)nnc1-c1ccco1
InChIInChI=1S/C12H8N4O2/c17-16-8-10(9-3-5-13-6-4-9)14-15-12(16)11-2-1-7-18-11/h1-8H
InChIKeySBTIYNVJXFLCMB-UHFFFAOYSA-N
XLogP1.43
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium?
The IUPAC name of 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium (CID 6404881) is 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium.
What is the SMILES notation for 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium?
The canonical SMILES for 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium is [O-][n+]1cc(-c2ccncc2)nnc1-c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium?
The InChIKey is SBTIYNVJXFLCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-16-8-10(9-3-5-13-6-4-9)14-15-12(16)11-2-1-7-18-11/h1-8H.
What are the key properties of 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium?
3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium has a molecular weight of 240.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-oxido-6-pyridin-4-yl-1,2,4-triazin-4-ium is sourced from PubChem (CID 6404881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).