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

C8H5F3N4OS — CID 2732840

IUPAC1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione
SMILESFC(F)(F)Oc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H5F3N4OS/c9-8(10,11)16-6-3-1-5(2-4-6)15-7(17)12-13-14-15/h1-4H,(H,12,14,17)
InChIKeyIGNYLBCSNHGHSU-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.22
Rot. Bonds2

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

1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione (PubChem CID 2732840) has the molecular formula C8H5F3N4OS and a molecular weight of 262.22 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione
PubChem CID2732840
Molecular FormulaC8H5F3N4OS
Molecular Weight262.22 g/mol
Exact Mass262.01
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione
SMILESFC(F)(F)Oc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H5F3N4OS/c9-8(10,11)16-6-3-1-5(2-4-6)15-7(17)12-13-14-15/h1-4H,(H,12,14,17)
InChIKeyIGNYLBCSNHGHSU-UHFFFAOYSA-N
XLogP2.22
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-morpholin-4-ylphenyl)-2H-tetrazole-5-thione
CID 63180332
2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 62404667
3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one
CID 135587724
1-(3-iodo-4-methylphenyl)-2H-tetrazole-5-thione
CID 130498176
5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one
CID 25196619
[(E)-[4-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]oxymethylidenehydrazinylidene]azanide
CID 22896007
3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 63384165
4-methylidene-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 171061640
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione
CID 64864702
1-hydroxy-3-[4-(trifluoromethoxy)phenyl]-2H-triazole
CID 23048508
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione (CID 2732840) is 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione is FC(F)(F)Oc1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione?
The InChIKey is IGNYLBCSNHGHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4OS/c9-8(10,11)16-6-3-1-5(2-4-6)15-7(17)12-13-14-15/h1-4H,(H,12,14,17).
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione?
1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione has a molecular weight of 262.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 2732840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).