4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

C8H6FN3S — CID 3863985

IUPAC4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-n1cn[nH]c1=S
InChIInChI=1S/C8H6FN3S/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKeyJKTQSJLNEDZVAK-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.07
Rot. Bonds1

About 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3863985) has the molecular formula C8H6FN3S and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3863985
Molecular FormulaC8H6FN3S
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-n1cn[nH]c1=S
InChIInChI=1S/C8H6FN3S/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKeyJKTQSJLNEDZVAK-UHFFFAOYSA-N
XLogP2.07
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 3863985) is 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccccc1-n1cn[nH]c1=S.
What is the InChIKey of 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JKTQSJLNEDZVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3S/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13).
What are the key properties of 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 195.22 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3863985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).