1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione

C8H5F3N4S — CID 29069907

IUPAC1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione
SMILESFC(F)(F)c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H5F3N4S/c9-8(10,11)5-1-3-6(4-2-5)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)
InChIKeyTYTUOXFQCGJFIW-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.34
Rot. Bonds1

About 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione

1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione (PubChem CID 29069907) has the molecular formula C8H5F3N4S and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione
PubChem CID29069907
Molecular FormulaC8H5F3N4S
Molecular Weight246.22 g/mol
Exact Mass246.02
IUPAC Name1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione
SMILESFC(F)(F)c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H5F3N4S/c9-8(10,11)5-1-3-6(4-2-5)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)
InChIKeyTYTUOXFQCGJFIW-UHFFFAOYSA-N
XLogP2.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.34
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 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione (CID 29069907) is 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione is FC(F)(F)c1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione?
The InChIKey is TYTUOXFQCGJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4S/c9-8(10,11)5-1-3-6(4-2-5)15-7(16)12-13-14-15/h1-4H,(H,12,14,16).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione?
1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione has a molecular weight of 246.22 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 29069907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).