1-(3-fluorophenyl)-2H-tetrazole-5-thione

C7H5FN4S — CID 4961994

IUPAC1-(3-fluorophenyl)-2H-tetrazole-5-thione
SMILESFc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C7H5FN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
InChIKeyLJTAYQURXWOBHW-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.46
Rot. Bonds1

About 1-(3-fluorophenyl)-2H-tetrazole-5-thione

1-(3-fluorophenyl)-2H-tetrazole-5-thione (PubChem CID 4961994) has the molecular formula C7H5FN4S and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2H-tetrazole-5-thione
PubChem CID4961994
Molecular FormulaC7H5FN4S
Molecular Weight196.21 g/mol
Exact Mass196.02
IUPAC Name1-(3-fluorophenyl)-2H-tetrazole-5-thione
SMILESFc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C7H5FN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
InChIKeyLJTAYQURXWOBHW-UHFFFAOYSA-N
XLogP1.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.46
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-(3-fluorophenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3-fluorophenyl)-2H-tetrazole-5-thione (CID 4961994) is 1-(3-fluorophenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3-fluorophenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3-fluorophenyl)-2H-tetrazole-5-thione is Fc1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2H-tetrazole-5-thione?
The InChIKey is LJTAYQURXWOBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13).
What are the key properties of 1-(3-fluorophenyl)-2H-tetrazole-5-thione?
1-(3-fluorophenyl)-2H-tetrazole-5-thione has a molecular weight of 196.21 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 4961994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).