4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole

C9H6F3N3S2 — CID 155653607

IUPAC4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)Sc1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)17-7-3-1-6(2-4-7)16-8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyCGMIFUSGOAUHBP-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.57
Rot. Bonds3

About 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole

4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole (PubChem CID 155653607) has the molecular formula C9H6F3N3S2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole
PubChem CID155653607
Molecular FormulaC9H6F3N3S2
Molecular Weight277.30 g/mol
Exact Mass277.00
IUPAC Name4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)Sc1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)17-7-3-1-6(2-4-7)16-8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyCGMIFUSGOAUHBP-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole?
The IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole (CID 155653607) is 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole.
What is the SMILES notation for 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole?
The canonical SMILES for 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole is FC(F)(F)Sc1ccc(Sc2cn[nH]n2)cc1.
What is the InChIKey of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole?
The InChIKey is CGMIFUSGOAUHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S2/c10-9(11,12)17-7-3-1-6(2-4-7)16-8-5-13-15-14-8/h1-5H,(H,13,14,15).
What are the key properties of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole?
4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole has a molecular weight of 277.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfanyl)phenyl]sulfanyl-2H-triazole is sourced from PubChem (CID 155653607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).