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

C16H12F3N3S — CID 701496

IUPAC4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(Cc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)12-6-4-5-11(9-12)10-14-20-21-15(23)22(14)13-7-2-1-3-8-13/h1-9H,10H2,(H,21,23)
InChIKeyAYAYMNNHDDTQDQ-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.54
Rot. Bonds3

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

4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 701496) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID701496
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(Cc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)12-6-4-5-11(9-12)10-14-20-21-15(23)22(14)13-7-2-1-3-8-13/h1-9H,10H2,(H,21,23)
InChIKeyAYAYMNNHDDTQDQ-UHFFFAOYSA-N
XLogP4.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.54
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

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
5-((2,6-Dimethylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 668729
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
4-phenyl-3-[2-(phenylmethylthio)ethyl]-1H-1,2,4-triazole-5-thione
CID 2243106

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 701496) is 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(Cc2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AYAYMNNHDDTQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)12-6-4-5-11(9-12)10-14-20-21-15(23)22(14)13-7-2-1-3-8-13/h1-9H,10H2,(H,21,23).
What are the key properties of 4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 335.35 g/mol, XLogP of 4.54, 3 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]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 701496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).