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

C13H8F3N3OS — CID 943720

IUPAC3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1-n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)8-4-1-2-5-9(8)19-11(17-18-12(19)21)10-6-3-7-20-10/h1-7H,(H,18,21)
InChIKeyYTPBLWHZNQBIEL-UHFFFAOYSA-N
MW311.29 g/mol
LogP4.21
Rot. Bonds2

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

3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 943720) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID943720
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1-n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)8-4-1-2-5-9(8)19-11(17-18-12(19)21)10-6-3-7-20-10/h1-7H,(H,18,21)
InChIKeyYTPBLWHZNQBIEL-UHFFFAOYSA-N
XLogP4.21
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.21
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 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 943720) is 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccccc1-n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YTPBLWHZNQBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c14-13(15,16)8-4-1-2-5-9(8)19-11(17-18-12(19)21)10-6-3-7-20-10/h1-7H,(H,18,21).
What are the key properties of 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 311.29 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 943720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).