2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone

C11H8F3N3OS — CID 2418771

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CSc1ncn[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-3-1-2-7(4-8)9(18)5-19-10-15-6-16-17-10/h1-4,6H,5H2,(H,15,16,17)
InChIKeySCQDFUIUQGPIQM-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.80
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 2418771) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID2418771
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CSc1ncn[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-3-1-2-7(4-8)9(18)5-19-10-15-6-16-17-10/h1-4,6H,5H2,(H,15,16,17)
InChIKeySCQDFUIUQGPIQM-UHFFFAOYSA-N
XLogP2.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone (CID 2418771) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(CSc1ncn[nH]1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SCQDFUIUQGPIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)8-3-1-2-7(4-8)9(18)5-19-10-15-6-16-17-10/h1-4,6H,5H2,(H,15,16,17).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 287.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 2418771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).