5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole

C9H6F3N3O2S — CID 22401454

IUPAC5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-3-7(4-2-6)18(16,17)8-13-5-14-15-8/h1-5H,(H,13,14,15)
InChIKeySUXDBEHFMZDCPD-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.66
Rot. Bonds2

About 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole

5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole (PubChem CID 22401454) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole
PubChem CID22401454
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-3-7(4-2-6)18(16,17)8-13-5-14-15-8/h1-5H,(H,13,14,15)
InChIKeySUXDBEHFMZDCPD-UHFFFAOYSA-N
XLogP1.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole (CID 22401454) is 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ncn[nH]1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
The InChIKey is SUXDBEHFMZDCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)6-1-3-7(4-2-6)18(16,17)8-13-5-14-15-8/h1-5H,(H,13,14,15).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole has a molecular weight of 277.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 22401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).