(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

C12H8F3N3O4S — CID 58354586

IUPAC(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
SMILESCOc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1
InChIInChI=1S/C12H8F3N3O4S/c1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6/h2-5H,1H3,(H,17,18)
InChIKeyBYVLTWYQVKVNJS-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.35
Rot. Bonds3

About (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate (PubChem CID 58354586) has the molecular formula C12H8F3N3O4S and a molecular weight of 347.27 g/mol. Its IUPAC name is (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
PubChem CID58354586
Molecular FormulaC12H8F3N3O4S
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC Name(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
SMILESCOc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1
InChIInChI=1S/C12H8F3N3O4S/c1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6/h2-5H,1H3,(H,17,18)
InChIKeyBYVLTWYQVKVNJS-UHFFFAOYSA-N
XLogP2.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate (CID 58354586) is (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate is COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.
What is the InChIKey of (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
The InChIKey is BYVLTWYQVKVNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4S/c1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6/h2-5H,1H3,(H,17,18).
What are the key properties of (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?
(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate has a molecular weight of 347.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58354586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).