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

C16H12F3N3S2 — CID 155653494

IUPAC4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(CSc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F3N3S2/c17-16(18,19)24-14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-23-15-9-20-22-21-15/h1-9H,10H2,(H,20,21,22)
InChIKeyJCEFDKXTMCGXEQ-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.38
Rot. Bonds5

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

4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole (PubChem CID 155653494) has the molecular formula C16H12F3N3S2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole
PubChem CID155653494
Molecular FormulaC16H12F3N3S2
Molecular Weight367.42 g/mol
Exact Mass367.04
IUPAC Name4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(CSc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F3N3S2/c17-16(18,19)24-14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-23-15-9-20-22-21-15/h1-9H,10H2,(H,20,21,22)
InChIKeyJCEFDKXTMCGXEQ-UHFFFAOYSA-N
XLogP5.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole (CID 155653494) is 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole is FC(F)(F)Sc1ccc(-c2ccc(CSc3cn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
The InChIKey is JCEFDKXTMCGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S2/c17-16(18,19)24-14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-23-15-9-20-22-21-15/h1-9H,10H2,(H,20,21,22).
What are the key properties of 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole has a molecular weight of 367.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]methylsulfanyl]-2H-triazole is sourced from PubChem (CID 155653494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).