N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate

C15H15F3N2O4STe — CID 139630320

IUPACN-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate
SMILESCC(=O)NC=Cc1[te]cc(-c2ccccc2)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14N2OTe.CHF3O3S/c1-11(17)15-9-8-14-16(2)13(10-18-14)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)
InChIKeyGQEIAIXHWHIYSV-UHFFFAOYSA-N
MW503.96 g/mol
LogP1.39
Rot. Bonds3

About N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate

N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate (PubChem CID 139630320) has the molecular formula C15H15F3N2O4STe and a molecular weight of 503.96 g/mol. Its IUPAC name is N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate
PubChem CID139630320
Molecular FormulaC15H15F3N2O4STe
Molecular Weight503.96 g/mol
Exact Mass505.98
IUPAC NameN-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate
SMILESCC(=O)NC=Cc1[te]cc(-c2ccccc2)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14N2OTe.CHF3O3S/c1-11(17)15-9-8-14-16(2)13(10-18-14)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)
InChIKeyGQEIAIXHWHIYSV-UHFFFAOYSA-N
XLogP1.39
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate?
The IUPAC name of N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate (CID 139630320) is N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate.
What is the SMILES notation for N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate?
The canonical SMILES for N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate is CC(=O)NC=Cc1[te]cc(-c2ccccc2)[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate?
The InChIKey is GQEIAIXHWHIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OTe.CHF3O3S/c1-11(17)15-9-8-14-16(2)13(10-18-14)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7).
What are the key properties of N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate?
N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate has a molecular weight of 503.96 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-4-phenyl-1,3-tellurazol-3-ium-2-yl)ethenyl]acetamide;trifluoromethanesulfonate is sourced from PubChem (CID 139630320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).