scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole

C4HF6N3O2SSc — CID 87255972

IUPACscandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole
SMILESO=S(=O)(c1n[nH]c(C(F)(F)F)n1)C(F)(F)F.[Sc]
InChIInChI=1S/C4HF6N3O2S.Sc/c5-3(6,7)1-11-2(13-12-1)16(14,15)4(8,9)10;/h(H,11,12,13);
InChIKeyOMFYBZBMZZVJMD-UHFFFAOYSA-N
MW314.08 g/mol
LogP1.11
Rot. Bonds1

About scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole

scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole (PubChem CID 87255972) has the molecular formula C4HF6N3O2SSc and a molecular weight of 314.08 g/mol. Its IUPAC name is scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Namescandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole
PubChem CID87255972
Molecular FormulaC4HF6N3O2SSc
Molecular Weight314.08 g/mol
Exact Mass313.93
IUPAC Namescandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole
SMILESO=S(=O)(c1n[nH]c(C(F)(F)F)n1)C(F)(F)F.[Sc]
InChIInChI=1S/C4HF6N3O2S.Sc/c5-3(6,7)1-11-2(13-12-1)16(14,15)4(8,9)10;/h(H,11,12,13);
InChIKeyOMFYBZBMZZVJMD-UHFFFAOYSA-N
XLogP1.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole?
The IUPAC name of scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole (CID 87255972) is scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole.
What is the SMILES notation for scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole?
The canonical SMILES for scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole is O=S(=O)(c1n[nH]c(C(F)(F)F)n1)C(F)(F)F.[Sc].
What is the InChIKey of scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole?
The InChIKey is OMFYBZBMZZVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF6N3O2S.Sc/c5-3(6,7)1-11-2(13-12-1)16(14,15)4(8,9)10;/h(H,11,12,13);.
What are the key properties of scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole?
scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole has a molecular weight of 314.08 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for scandium;5-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-1,2,4-triazole is sourced from PubChem (CID 87255972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).