3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one

C30H20N6O2S2 — CID 135409126

IUPAC3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one
SMILESO=C1NC(SSC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)=NNC12c1ccccc1-c1ccccc12
InChIInChI=1S/C30H20N6O2S2/c37-25-29(21-13-5-1-9-17(21)18-10-2-6-14-22(18)29)35-33-27(31-25)39-40-28-32-26(38)30(36-34-28)23-15-7-3-11-19(23)20-12-4-8-16-24(20)30/h1-16,35-36H,(H,31,33,37)(H,32,34,38)
InChIKeyYPHGNFUZJXVGOR-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.20
Rot. Bonds

About 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one

3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one (PubChem CID 135409126) has the molecular formula C30H20N6O2S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one.

Molecular Properties

Compound Name3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one
PubChem CID135409126
Molecular FormulaC30H20N6O2S2
Molecular Weight560.66 g/mol
Exact Mass560.11
IUPAC Name3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one
SMILESO=C1NC(SSC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)=NNC12c1ccccc1-c1ccccc12
InChIInChI=1S/C30H20N6O2S2/c37-25-29(21-13-5-1-9-17(21)18-10-2-6-14-22(18)29)35-33-27(31-25)39-40-28-32-26(38)30(36-34-28)23-15-7-3-11-19(23)20-12-4-8-16-24(20)30/h1-16,35-36H,(H,31,33,37)(H,32,34,38)
InChIKeyYPHGNFUZJXVGOR-UHFFFAOYSA-N
XLogP4.20
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one with MolForge

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Related Compounds

CID 135462429
CID 135462429
3-hydrazinylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazine-6,9'-fluorene]-7-one
CID 135496374
1-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)amino]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 135409207
(3Z)-3-(fluoren-9-ylidenehydrazinylidene)spiro[1,2,4-triazinane-6,9'-fluorene]-5-one
CID 137269443
spiro[1,3-dihydroindene-2,4'-isoquinoline]-1',3'-dione
CID 44725575
spiro[1,3-thiazolidine-5,9'-fluorene]-2,4-dione
CID 14075043
4-methylspiro[fluorene-9,5'-imidazolidine]-2',4'-dione
CID 158182679
spiro[2,3-dihydroisoquinoline-4,3'-pyrrolidine]-1,2',5'-trione
CID 10263233
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
2,4-difluorospiro[fluorene-9,5'-imidazolidine]-2',4'-dione
CID 138496482
spiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 15554858
spiro[indeno[1,2-b]pyridine-5,3'-pyrrolidine]-2',5'-dione
CID 14075046

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one?
The IUPAC name of 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one (CID 135409126) is 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one.
What is the SMILES notation for 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one?
The canonical SMILES for 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one is O=C1NC(SSC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)=NNC12c1ccccc1-c1ccccc12.
What is the InChIKey of 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one?
The InChIKey is YPHGNFUZJXVGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O2S2/c37-25-29(21-13-5-1-9-17(21)18-10-2-6-14-22(18)29)35-33-27(31-25)39-40-28-32-26(38)30(36-34-28)23-15-7-3-11-19(23)20-12-4-8-16-24(20)30/h1-16,35-36H,(H,31,33,37)(H,32,34,38).
What are the key properties of 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one?
3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one has a molecular weight of 560.66 g/mol, XLogP of 4.20, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)disulfanyl]spiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-5-one is sourced from PubChem (CID 135409126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).