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

C9H6F3N3S — CID 43164237

IUPAC5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cccc(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-5(4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)
InChIKeyZPBAVZYGGPPDGL-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.15
Rot. Bonds1

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

5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 43164237) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID43164237
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cccc(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-5(4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)
InChIKeyZPBAVZYGGPPDGL-UHFFFAOYSA-N
XLogP3.15
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 2736184
4,5-diiodo-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 67133332
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882
5,6-difluoro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 60980278
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
CID 106516682
2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 23085660
2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]pyridine
CID 119006662
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
5-methyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 153289392
1,3,5-trifluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 119010297
6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine
CID 24903925

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 43164237) is 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is FC(F)(F)c1cccc(-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is ZPBAVZYGGPPDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-5(4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16).
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 245.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 43164237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).