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

C11H11BrFN3S — CID 113300009

IUPAC3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cc(F)ccc2Br)n[nH]c1=S
InChIInChI=1S/C11H11BrFN3S/c1-2-5-16-10(14-15-11(16)17)8-6-7(13)3-4-9(8)12/h3-4,6H,2,5H2,1H3,(H,15,17)
InChIKeySTTPQJGMDYHCQI-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.92
Rot. Bonds3

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

3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300009) has the molecular formula C11H11BrFN3S and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID113300009
Molecular FormulaC11H11BrFN3S
Molecular Weight316.20 g/mol
Exact Mass314.98
IUPAC Name3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cc(F)ccc2Br)n[nH]c1=S
InChIInChI=1S/C11H11BrFN3S/c1-2-5-16-10(14-15-11(16)17)8-6-7(13)3-4-9(8)12/h3-4,6H,2,5H2,1H3,(H,15,17)
InChIKeySTTPQJGMDYHCQI-UHFFFAOYSA-N
XLogP3.92
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136751662
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135647497
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 113300009) is 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2cc(F)ccc2Br)n[nH]c1=S.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is STTPQJGMDYHCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3S/c1-2-5-16-10(14-15-11(16)17)8-6-7(13)3-4-9(8)12/h3-4,6H,2,5H2,1H3,(H,15,17).
What are the key properties of 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 316.20 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).