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

C16H12F3N3S — CID 155653573

IUPAC4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole
SMILESFC(F)(F)c1ccc(-c2ccc(CSc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)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)
InChIKeyBURGLPDGUILDGG-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.78
Rot. Bonds4

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

4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole (PubChem CID 155653573) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole
PubChem CID155653573
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole
SMILESFC(F)(F)c1ccc(-c2ccc(CSc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)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)
InChIKeyBURGLPDGUILDGG-UHFFFAOYSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.78
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]methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole (CID 155653573) is 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole is FC(F)(F)c1ccc(-c2ccc(CSc3cn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
The InChIKey is BURGLPDGUILDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)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-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole?
4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2H-triazole has a molecular weight of 335.35 g/mol, XLogP of 4.78, 4 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]methylsulfanyl]-2H-triazole is sourced from PubChem (CID 155653573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).