4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C12H7BrFN3S2 — CID 104779872

IUPAC4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1Br
InChIInChI=1S/C12H7BrFN3S2/c13-8-6-7(3-4-9(8)14)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18)
InChIKeyQRMFOJFDLOCCFA-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.56
Rot. Bonds2

About 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 104779872) has the molecular formula C12H7BrFN3S2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID104779872
Molecular FormulaC12H7BrFN3S2
Molecular Weight356.25 g/mol
Exact Mass354.92
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1Br
InChIInChI=1S/C12H7BrFN3S2/c13-8-6-7(3-4-9(8)14)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18)
InChIKeyQRMFOJFDLOCCFA-UHFFFAOYSA-N
XLogP4.56
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.56
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 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 104779872) is 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QRMFOJFDLOCCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3S2/c13-8-6-7(3-4-9(8)14)17-11(15-16-12(17)18)10-2-1-5-19-10/h1-6H,(H,16,18).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 356.25 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104779872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).