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

C3HF4N3O2S — CID 58361899

IUPAC5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESO=S(=O)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C3HF4N3O2S/c4-3(5,6)1-8-2(10-9-1)13(7,11)12/h(H,8,9,10)
InChIKeyCDRVZLDDGBGXTL-UHFFFAOYSA-N
MW219.12 g/mol
LogP0.48
Rot. Bonds1

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

5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 58361899) has the molecular formula C3HF4N3O2S and a molecular weight of 219.12 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID58361899
Molecular FormulaC3HF4N3O2S
Molecular Weight219.12 g/mol
Exact Mass218.97
IUPAC Name5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESO=S(=O)(F)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C3HF4N3O2S/c4-3(5,6)1-8-2(10-9-1)13(7,11)12/h(H,8,9,10)
InChIKeyCDRVZLDDGBGXTL-UHFFFAOYSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride (CID 58361899) is 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride is O=S(=O)(F)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is CDRVZLDDGBGXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF4N3O2S/c4-3(5,6)1-8-2(10-9-1)13(7,11)12/h(H,8,9,10).
What are the key properties of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride?
5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 219.12 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 58361899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).