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

C15H10F3N3S — CID 155653364

IUPAC4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)c1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C15H10F3N3S/c16-15(17,18)12-5-1-10(2-6-12)11-3-7-13(8-4-11)22-14-9-19-21-20-14/h1-9H,(H,19,20,21)
InChIKeyHMXKOPUZEMHZJF-UHFFFAOYSA-N
MW321.33 g/mol
LogP4.64
Rot. Bonds3

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

4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole (PubChem CID 155653364) has the molecular formula C15H10F3N3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole
PubChem CID155653364
Molecular FormulaC15H10F3N3S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)c1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C15H10F3N3S/c16-15(17,18)12-5-1-10(2-6-12)11-3-7-13(8-4-11)22-14-9-19-21-20-14/h1-9H,(H,19,20,21)
InChIKeyHMXKOPUZEMHZJF-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole?
The IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole (CID 155653364) is 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole is FC(F)(F)c1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole?
The InChIKey is HMXKOPUZEMHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3S/c16-15(17,18)12-5-1-10(2-6-12)11-3-7-13(8-4-11)22-14-9-19-21-20-14/h1-9H,(H,19,20,21).
What are the key properties of 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole?
4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole has a molecular weight of 321.33 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole is sourced from PubChem (CID 155653364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).