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

C12H8FN3S2 — CID 706161

IUPAC4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C12H8FN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17)
InChIKeyWOLUCGJXYDLXGP-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.80
Rot. Bonds2

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

4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 706161) has the molecular formula C12H8FN3S2 and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID706161
Molecular FormulaC12H8FN3S2
Molecular Weight277.35 g/mol
Exact Mass277.01
IUPAC Name4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C12H8FN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17)
InChIKeyWOLUCGJXYDLXGP-UHFFFAOYSA-N
XLogP3.80
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 706161) is 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WOLUCGJXYDLXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17).
What are the key properties of 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 706161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).