7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium

C18H12FN5O3 — CID 155231359

IUPAC7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
SMILES[O-][n+]1onc2c1CC(c1ccccc1)=C1C2=NN(c2ccccc2F)[NH+]1[O-]
InChIInChI=1S/C18H12FN5O3/c19-13-8-4-5-9-14(13)22-20-17-16-15(24(26)27-21-16)10-12(18(17)23(22)25)11-6-2-1-3-7-11/h1-9,23H,10H2
InChIKeyPGBCERFVVPLCLD-UHFFFAOYSA-N
MW365.32 g/mol
LogP0.94
Rot. Bonds2

About 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium

7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium (PubChem CID 155231359) has the molecular formula C18H12FN5O3 and a molecular weight of 365.32 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium.

Molecular Properties

Compound Name7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
PubChem CID155231359
Molecular FormulaC18H12FN5O3
Molecular Weight365.32 g/mol
Exact Mass365.09
IUPAC Name7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
SMILES[O-][n+]1onc2c1CC(c1ccccc1)=C1C2=NN(c2ccccc2F)[NH+]1[O-]
InChIInChI=1S/C18H12FN5O3/c19-13-8-4-5-9-14(13)22-20-17-16-15(24(26)27-21-16)10-12(18(17)23(22)25)11-6-2-1-3-7-11/h1-9,23H,10H2
InChIKeyPGBCERFVVPLCLD-UHFFFAOYSA-N
XLogP0.94
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
The IUPAC name of 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium (CID 155231359) is 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium.
What is the SMILES notation for 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
The canonical SMILES for 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium is [O-][n+]1onc2c1CC(c1ccccc1)=C1C2=NN(c2ccccc2F)[NH+]1[O-].
What is the InChIKey of 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
The InChIKey is PGBCERFVVPLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3/c19-13-8-4-5-9-14(13)22-20-17-16-15(24(26)27-21-16)10-12(18(17)23(22)25)11-6-2-1-3-7-11/h1-9,23H,10H2.
What are the key properties of 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium?
7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium has a molecular weight of 365.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-3,6-dioxido-5-phenyl-4,6-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium is sourced from PubChem (CID 155231359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).