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

C9H6F3N3S — CID 155653463

IUPAC4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)c1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)16-8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyXKCJJAVWFXWAGS-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.97
Rot. Bonds2

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

4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole (PubChem CID 155653463) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole
PubChem CID155653463
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)c1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)16-8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyXKCJJAVWFXWAGS-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole (CID 155653463) is 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole is FC(F)(F)c1ccc(Sc2cn[nH]n2)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole?
The InChIKey is XKCJJAVWFXWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)16-8-5-13-15-14-8/h1-5H,(H,13,14,15).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole?
4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole has a molecular weight of 245.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]sulfanyl-2H-triazole is sourced from PubChem (CID 155653463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).