4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione

C8H4BrF2N3S — CID 43347845

IUPAC4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(F)c(-n2cn[nH]c2=S)c(Br)c1
InChIInChI=1S/C8H4BrF2N3S/c9-5-1-4(10)2-6(11)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyGMEKIFSXRFNVIC-UHFFFAOYSA-N
MW292.11 g/mol
LogP2.97
Rot. Bonds1

About 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 43347845) has the molecular formula C8H4BrF2N3S and a molecular weight of 292.11 g/mol. Its IUPAC name is 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID43347845
Molecular FormulaC8H4BrF2N3S
Molecular Weight292.11 g/mol
Exact Mass290.93
IUPAC Name4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(F)c(-n2cn[nH]c2=S)c(Br)c1
InChIInChI=1S/C8H4BrF2N3S/c9-5-1-4(10)2-6(11)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyGMEKIFSXRFNVIC-UHFFFAOYSA-N
XLogP2.97
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-4,6-difluorophenyl)-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-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione (CID 43347845) is 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(F)c(-n2cn[nH]c2=S)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GMEKIFSXRFNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N3S/c9-5-1-4(10)2-6(11)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15).
What are the key properties of 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 292.11 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43347845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).