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

C9H7BrFN3S — CID 50853233

IUPAC3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(Br)c(F)c2)n[nH]c1=S
InChIInChI=1S/C9H7BrFN3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)
InChIKeyXDHNFVSDXZTFMS-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.05
Rot. Bonds1

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

3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 50853233) has the molecular formula C9H7BrFN3S and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID50853233
Molecular FormulaC9H7BrFN3S
Molecular Weight288.15 g/mol
Exact Mass286.95
IUPAC Name3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(Br)c(F)c2)n[nH]c1=S
InChIInChI=1S/C9H7BrFN3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)
InChIKeyXDHNFVSDXZTFMS-UHFFFAOYSA-N
XLogP3.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.05
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 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 50853233) is 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccc(Br)c(F)c2)n[nH]c1=S.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XDHNFVSDXZTFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15).
What are the key properties of 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.15 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 50853233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).