5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium

C16H19N3O2 — CID 12720184

IUPAC5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
SMILESCc1ccc(-c2nnc3c([n+]2[O-])C(C)(C)OC3(C)C)cc1
InChIInChI=1S/C16H19N3O2/c1-10-6-8-11(9-7-10)14-18-17-12-13(19(14)20)16(4,5)21-15(12,2)3/h6-9H,1-5H3
InChIKeyMNFSVHMFIUCIAS-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.59
Rot. Bonds1

About 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium

5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium (PubChem CID 12720184) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
PubChem CID12720184
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium
SMILESCc1ccc(-c2nnc3c([n+]2[O-])C(C)(C)OC3(C)C)cc1
InChIInChI=1S/C16H19N3O2/c1-10-6-8-11(9-7-10)14-18-17-12-13(19(14)20)16(4,5)21-15(12,2)3/h6-9H,1-5H3
InChIKeyMNFSVHMFIUCIAS-UHFFFAOYSA-N
XLogP2.59
TPSA61.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium?
The IUPAC name of 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium (CID 12720184) is 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium.
What is the SMILES notation for 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium?
The canonical SMILES for 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium is Cc1ccc(-c2nnc3c([n+]2[O-])C(C)(C)OC3(C)C)cc1.
What is the InChIKey of 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium?
The InChIKey is MNFSVHMFIUCIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-6-8-11(9-7-10)14-18-17-12-13(19(14)20)16(4,5)21-15(12,2)3/h6-9H,1-5H3.
What are the key properties of 5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium?
5,5,7,7-tetramethyl-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium has a molecular weight of 285.35 g/mol, XLogP of 2.59, 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-3-(4-methylphenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium is sourced from PubChem (CID 12720184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).