3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride

C8H6FN3O2S — CID 23337879

IUPAC3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride
SMILESO=S(=O)(F)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C8H6FN3O2S/c9-15(13,14)8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyLYQLGMCHZCRXFJ-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.13
Rot. Bonds2

About 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride

3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride (PubChem CID 23337879) has the molecular formula C8H6FN3O2S and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride.

Molecular Properties

Compound Name3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride
PubChem CID23337879
Molecular FormulaC8H6FN3O2S
Molecular Weight227.22 g/mol
Exact Mass227.02
IUPAC Name3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride
SMILESO=S(=O)(F)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C8H6FN3O2S/c9-15(13,14)8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyLYQLGMCHZCRXFJ-UHFFFAOYSA-N
XLogP1.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride?
The IUPAC name of 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride (CID 23337879) is 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride.
What is the SMILES notation for 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride?
The canonical SMILES for 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride is O=S(=O)(F)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride?
The InChIKey is LYQLGMCHZCRXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O2S/c9-15(13,14)8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12).
What are the key properties of 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride?
3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride has a molecular weight of 227.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride is sourced from PubChem (CID 23337879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).