4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C15H10F3N3S — CID 2725867

IUPAC4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C15H10F3N3S/c16-15(17,18)11-6-4-5-10(9-11)13-19-20-14(22)21(13)12-7-2-1-3-8-12/h1-9H,(H,20,22)
InChIKeyAKDGCFQCHKGAJF-UHFFFAOYSA-N
MW321.33 g/mol
LogP4.62
Rot. Bonds2

About 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2725867) has the molecular formula C15H10F3N3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2725867
Molecular FormulaC15H10F3N3S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C15H10F3N3S/c16-15(17,18)11-6-4-5-10(9-11)13-19-20-14(22)21(13)12-7-2-1-3-8-12/h1-9H,(H,20,22)
InChIKeyAKDGCFQCHKGAJF-UHFFFAOYSA-N
XLogP4.62
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 6419261
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4776200
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 1482830
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
CID 621613
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
CID 106516682
3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391479
4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 5253513
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 2725867) is 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AKDGCFQCHKGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3S/c16-15(17,18)11-6-4-5-10(9-11)13-19-20-14(22)21(13)12-7-2-1-3-8-12/h1-9H,(H,20,22).
What are the key properties of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 321.33 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2725867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).