bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol

C9H12F6N4O5S2 — CID 140870300

IUPACbis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
SMILESC=Cc1c[n+](CCO)nn1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N3O.C2F6NO4S2/c1-3-7-6-10(4-5-11)8-9(7)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,6,11H,1,4-5H2,2H3;/q+1;-1
InChIKeyDBFCCKVRUOWOTG-UHFFFAOYSA-N
MW434.34 g/mol
LogP0.40
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol

bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol (PubChem CID 140870300) has the molecular formula C9H12F6N4O5S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
PubChem CID140870300
Molecular FormulaC9H12F6N4O5S2
Molecular Weight434.34 g/mol
Exact Mass434.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
SMILESC=Cc1c[n+](CCO)nn1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N3O.C2F6NO4S2/c1-3-7-6-10(4-5-11)8-9(7)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,6,11H,1,4-5H2,2H3;/q+1;-1
InChIKeyDBFCCKVRUOWOTG-UHFFFAOYSA-N
XLogP0.40
TPSA124.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol (CID 140870300) is bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol is C=Cc1c[n+](CCO)nn1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
The InChIKey is DBFCCKVRUOWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O.C2F6NO4S2/c1-3-7-6-10(4-5-11)8-9(7)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,6,11H,1,4-5H2,2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol?
bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol has a molecular weight of 434.34 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 140870300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).