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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Related Compounds

CID 23337874
CID 23337874
CID 12095235
CID 12095235
CID 20684997
CID 20684997
CID 45917939
CID 45917939
CID 57972546
CID 57972546
CID 58361879
CID 58361879
CID 58361881
CID 58361881
CID 58361885
CID 58361885
CID 58361898
CID 58361898
CID 58361910
CID 58361910
CID 58361919
CID 58361919
CID 87255972
CID 87255972

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).