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

C16H13F3N4S — CID 1143067

IUPAC4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(NCc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H13F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h1-9,20H,10H2,(H,22,24)
InChIKeyUKJGPQBKVUQBBV-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.56
Rot. Bonds4

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

4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1143067) has the molecular formula C16H13F3N4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID1143067
Molecular FormulaC16H13F3N4S
Molecular Weight350.37 g/mol
Exact Mass350.08
IUPAC Name4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(NCc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C16H13F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h1-9,20H,10H2,(H,22,24)
InChIKeyUKJGPQBKVUQBBV-UHFFFAOYSA-N
XLogP4.56
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (CID 1143067) is 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(NCc2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UKJGPQBKVUQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h1-9,20H,10H2,(H,22,24).
What are the key properties of 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 350.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1143067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).