3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium

C16H10N4O4 — CID 136797982

IUPAC3,5,6-trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium
SMILESC1=CC=C(C=C1)C2=[N+]([N+](=C(C3=[N+](ON=C23)[O-])C4=CC=CC=C4)[O-])[O-]
InChIInChI=1S/C16H10N4O4/c21-18-14(11-7-3-1-4-8-11)13-16(20(23)24-17-13)15(19(18)22)12-9-5-2-6-10-12/h1-10H
InChIKeyXBRQRBDPZADDFW-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.80
Rot. Bonds2

About 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium

3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium (PubChem CID 136797982) has the molecular formula C16H10N4O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 3,5,6-trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium.

Molecular Properties

Compound Name3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium
PubChem CID136797982
Molecular FormulaC16H10N4O4
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name3,5,6-trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium
SMILESC1=CC=C(C=C1)C2=[N+]([N+](=C(C3=[N+](ON=C23)[O-])C4=CC=CC=C4)[O-])[O-]
InChIInChI=1S/C16H10N4O4/c21-18-14(11-7-3-1-4-8-11)13-16(20(23)24-17-13)15(19(18)22)12-9-5-2-6-10-12/h1-10H
InChIKeyXBRQRBDPZADDFW-UHFFFAOYSA-N
XLogP1.80
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity430

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.80
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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Related Compounds

1-Hydroxy-4-nitroso-2-oxido-3,5-diphenylpyrazol-2-ium
CID 314951
8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
CID 2737129
8-Phenyl[1,2,5]oxadiazolo[3,4-f]cinnoline 3-oxide
CID 6401684
4,5-Dinitroso-3,6-diphenylpyridazine
CID 243494
4,7-Bis(4-chlorophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 623096
4,7-Diphenyl(1,2,5)oxadiazolo(3,4-d)pyridazine
CID 346488
2-Benzyl-4-nitrobenzotriazole
CID 51032397
[1,2,5]Oxadiazolo[3,4-d]pyridazine, diphenyl-, 1-oxide
CID 351287
4,7-Bis(4-fluorophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 617300
4,7-Bis(3,4-dichlorophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 1515137
2H-1,2,3-Triazole, 2-(4-nitrophenyl)-4,5-diphenyl-
CID 10246761
4,7-Bis(3-nitrophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 11834682

Frequently Asked Questions

What is the IUPAC name of 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium?
The IUPAC name of 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium (CID 136797982) is 3,5,6-trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium.
What is the SMILES notation for 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium?
The canonical SMILES for 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium is C1=CC=C(C=C1)C2=[N+]([N+](=C(C3=[N+](ON=C23)[O-])C4=CC=CC=C4)[O-])[O-].
What is the InChIKey of 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium?
The InChIKey is XBRQRBDPZADDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c21-18-14(11-7-3-1-4-8-11)13-16(20(23)24-17-13)15(19(18)22)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium?
3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium has a molecular weight of 322.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium is sourced from PubChem (CID 136797982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).