5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium

C15H17N3O2 — CID 12720264

IUPAC5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium
SMILESCC1(C)OC(C)(C)c2c1nc(-c1ccccc1)n[n+]2[O-]
InChIInChI=1S/C15H17N3O2/c1-14(2)11-12(15(3,4)20-14)18(19)17-13(16-11)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeySYMRTNBHCYOSKI-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.28
Rot. Bonds1

About 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium

5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium (PubChem CID 12720264) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium
PubChem CID12720264
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium
SMILESCC1(C)OC(C)(C)c2c1nc(-c1ccccc1)n[n+]2[O-]
InChIInChI=1S/C15H17N3O2/c1-14(2)11-12(15(3,4)20-14)18(19)17-13(16-11)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeySYMRTNBHCYOSKI-UHFFFAOYSA-N
XLogP2.28
TPSA61.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5,5,7,7-tetramethyl-3-phenylfuro[3,4-e][1,2,4]triazine
CID 12720209
5,5,7,7-tetramethyl-4-oxido-3-phenylfuro[3,4-b]pyrazin-4-ium
CID 12720239
5,5,7,7-tetramethyl-3-pyridin-3-ylfuro[3,4-e][1,2,4]triazine
CID 12720221
5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
CID 12720184
5,5,7,7-tetramethyl-3-pyridin-2-ylfuro[3,4-e][1,2,4]triazine
CID 12720226
(4,6-diphenyl-1,3,5-triazin-2-yl)-diphenylphosphane
CID 132992263
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)quinoxaline
CID 156561648
2,4-diphenylspiro[5H-benzo[g]quinazoline-10,9'-fluorene]
CID 129084873
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 155754244
8-methyl-2-phenyl-6,7-dihydro-5H-quinazolin-8-amine
CID 115043186
(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline
CID 140911448

Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium?
The IUPAC name of 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium (CID 12720264) is 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium.
What is the SMILES notation for 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium?
The canonical SMILES for 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium is CC1(C)OC(C)(C)c2c1nc(-c1ccccc1)n[n+]2[O-].
What is the InChIKey of 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium?
The InChIKey is SYMRTNBHCYOSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-14(2)11-12(15(3,4)20-14)18(19)17-13(16-11)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium?
5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium has a molecular weight of 271.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-1-oxido-3-phenylfuro[3,4-e][1,2,4]triazin-1-ium is sourced from PubChem (CID 12720264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).