4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C16H12F3N3S — CID 8896274

IUPAC4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1CSc1nncn1-c1ccccc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)14-9-5-4-6-12(14)10-23-15-21-20-11-22(15)13-7-2-1-3-8-13/h1-9,11H,10H2
InChIKeyCFUMAYNYNCWCKZ-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.58
Rot. Bonds4

About 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 8896274) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID8896274
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccccc1CSc1nncn1-c1ccccc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)14-9-5-4-6-12(14)10-23-15-21-20-11-22(15)13-7-2-1-3-8-13/h1-9,11H,10H2
InChIKeyCFUMAYNYNCWCKZ-UHFFFAOYSA-N
XLogP4.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-4-phenyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 31131524
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
1-methyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47095383
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300
1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 18142235
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 658776
2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64854975
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698
1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 8896274) is 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is FC(F)(F)c1ccccc1CSc1nncn1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is CFUMAYNYNCWCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)14-9-5-4-6-12(14)10-23-15-21-20-11-22(15)13-7-2-1-3-8-13/h1-9,11H,10H2.
What are the key properties of 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 335.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 8896274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).