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

C15H10F3N3S2 — CID 142581047

IUPAC4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(Sc2ccc(-n3cn[nH]c3=S)cc2)c1
InChIInChI=1S/C15H10F3N3S2/c16-15(17,18)10-2-1-3-13(8-10)23-12-6-4-11(5-7-12)21-9-19-20-14(21)22/h1-9H,(H,20,22)
InChIKeyPBFBFWQXIIYUFI-UHFFFAOYSA-N
MW353.39 g/mol
LogP5.10
Rot. Bonds3

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

4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 142581047) has the molecular formula C15H10F3N3S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID142581047
Molecular FormulaC15H10F3N3S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(Sc2ccc(-n3cn[nH]c3=S)cc2)c1
InChIInChI=1S/C15H10F3N3S2/c16-15(17,18)10-2-1-3-13(8-10)23-12-6-4-11(5-7-12)21-9-19-20-14(21)22/h1-9H,(H,20,22)
InChIKeyPBFBFWQXIIYUFI-UHFFFAOYSA-N
XLogP5.10
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione (CID 142581047) is 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(Sc2ccc(-n3cn[nH]c3=S)cc2)c1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PBFBFWQXIIYUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3S2/c16-15(17,18)10-2-1-3-13(8-10)23-12-6-4-11(5-7-12)21-9-19-20-14(21)22/h1-9H,(H,20,22).
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 353.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 142581047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).