4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

C9H6F3N3OS — CID 29064757

IUPAC4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Oc1ccccc1-n1cn[nH]c1=S
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)16-7-4-2-1-3-6(7)15-5-13-14-8(15)17/h1-5H,(H,14,17)
InChIKeyPUMXKDBTNYLCLB-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.83
Rot. Bonds2

About 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 29064757) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID29064757
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Oc1ccccc1-n1cn[nH]c1=S
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)16-7-4-2-1-3-6(7)15-5-13-14-8(15)17/h1-5H,(H,14,17)
InChIKeyPUMXKDBTNYLCLB-UHFFFAOYSA-N
XLogP2.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.83
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-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 29064757) is 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)Oc1ccccc1-n1cn[nH]c1=S.
What is the InChIKey of 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PUMXKDBTNYLCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c10-9(11,12)16-7-4-2-1-3-6(7)15-5-13-14-8(15)17/h1-5H,(H,14,17).
What are the key properties of 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 261.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29064757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).