5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride

C4H3F4N3O2S — CID 58361910

IUPAC5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESO=S(=O)(F)c1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C4H3F4N3O2S/c5-4(6,7)1-2-9-3(11-10-2)14(8,12)13/h1H2,(H,9,10,11)
InChIKeyRTOBXHSINAWNOI-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.57
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride

5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 58361910) has the molecular formula C4H3F4N3O2S and a molecular weight of 233.15 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID58361910
Molecular FormulaC4H3F4N3O2S
Molecular Weight233.15 g/mol
Exact Mass232.99
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESO=S(=O)(F)c1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C4H3F4N3O2S/c5-4(6,7)1-2-9-3(11-10-2)14(8,12)13/h1H2,(H,9,10,11)
InChIKeyRTOBXHSINAWNOI-UHFFFAOYSA-N
XLogP0.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride (CID 58361910) is 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride is O=S(=O)(F)c1n[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is RTOBXHSINAWNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F4N3O2S/c5-4(6,7)1-2-9-3(11-10-2)14(8,12)13/h1H2,(H,9,10,11).
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 233.15 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 58361910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).