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

C13H9BrFN3S2 — CID 107592991

IUPAC4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)c(Br)cc1-n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H9BrFN3S2/c1-7-5-9(15)8(14)6-10(7)18-12(16-17-13(18)19)11-3-2-4-20-11/h2-6H,1H3,(H,17,19)
InChIKeyRFYJIJXLYBYYJA-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.87
Rot. Bonds2

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

4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107592991) has the molecular formula C13H9BrFN3S2 and a molecular weight of 370.27 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID107592991
Molecular FormulaC13H9BrFN3S2
Molecular Weight370.27 g/mol
Exact Mass368.94
IUPAC Name4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)c(Br)cc1-n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H9BrFN3S2/c1-7-5-9(15)8(14)6-10(7)18-12(16-17-13(18)19)11-3-2-4-20-11/h2-6H,1H3,(H,17,19)
InChIKeyRFYJIJXLYBYYJA-UHFFFAOYSA-N
XLogP4.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-4-fluoro-2-methylphenyl)-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

Related Compounds

4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 28830678
4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 104727484
4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107636709
4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114254560
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63794475
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
CID 29074067
1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-dimethylpyrrole
CID 107592754
4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107594143
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 107592991) is 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cc1cc(F)c(Br)cc1-n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RFYJIJXLYBYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3S2/c1-7-5-9(15)8(14)6-10(7)18-12(16-17-13(18)19)11-3-2-4-20-11/h2-6H,1H3,(H,17,19).
What are the key properties of 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 370.27 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107592991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).