1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione

C3H3F3N4S — CID 18924569

IUPAC1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)Cn1[nH]nnc1=S
InChIInChI=1S/C3H3F3N4S/c4-3(5,6)1-10-2(11)7-8-9-10/h1H2,(H,7,9,11)
InChIKeyAMPTXMDDXPPILG-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.90
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione

1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione (PubChem CID 18924569) has the molecular formula C3H3F3N4S and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione
PubChem CID18924569
Molecular FormulaC3H3F3N4S
Molecular Weight184.15 g/mol
Exact Mass184.00
IUPAC Name1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)Cn1[nH]nnc1=S
InChIInChI=1S/C3H3F3N4S/c4-3(5,6)1-10-2(11)7-8-9-10/h1H2,(H,7,9,11)
InChIKeyAMPTXMDDXPPILG-UHFFFAOYSA-N
XLogP0.90
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
CID 63226693
1-(2,2,3,3-tetrafluoropropyl)-2H-tetrazole-5-thione
CID 106290492
1-(2,2-difluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 115407856
1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
CID 115520988
4-amino-3-(trifluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922231
4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922232
4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione
CID 170922242

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione (CID 18924569) is 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione is FC(F)(F)Cn1[nH]nnc1=S.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione?
The InChIKey is AMPTXMDDXPPILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3N4S/c4-3(5,6)1-10-2(11)7-8-9-10/h1H2,(H,7,9,11).
What are the key properties of 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione?
1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione has a molecular weight of 184.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 18924569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).