1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole

C10H7F4N3S — CID 54860590

IUPAC1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole
SMILESFC(F)(Sc1ccccc1)C(F)(F)n1cncn1
InChIInChI=1S/C10H7F4N3S/c11-9(12,17-7-15-6-16-17)10(13,14)18-8-4-2-1-3-5-8/h1-7H
InChIKeyOZTQMBUUERMWLK-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.21
Rot. Bonds4

About 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole

1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole (PubChem CID 54860590) has the molecular formula C10H7F4N3S and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole
PubChem CID54860590
Molecular FormulaC10H7F4N3S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole
SMILESFC(F)(Sc1ccccc1)C(F)(F)n1cncn1
InChIInChI=1S/C10H7F4N3S/c11-9(12,17-7-15-6-16-17)10(13,14)18-8-4-2-1-3-5-8/h1-7H
InChIKeyOZTQMBUUERMWLK-UHFFFAOYSA-N
XLogP3.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole?
The IUPAC name of 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole (CID 54860590) is 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole is FC(F)(Sc1ccccc1)C(F)(F)n1cncn1.
What is the InChIKey of 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole?
The InChIKey is OZTQMBUUERMWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3S/c11-9(12,17-7-15-6-16-17)10(13,14)18-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole?
1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole has a molecular weight of 277.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1,2,4-triazole is sourced from PubChem (CID 54860590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).