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

C8H4BrClFN3S — CID 107613738

IUPAC4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(Cl)c(-n2cn[nH]c2=S)c(Br)c1
InChIInChI=1S/C8H4BrClFN3S/c9-5-1-4(11)2-6(10)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyPNRXWZFAGLJCJB-UHFFFAOYSA-N
MW308.56 g/mol
LogP3.48
Rot. Bonds1

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

4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107613738) has the molecular formula C8H4BrClFN3S and a molecular weight of 308.56 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID107613738
Molecular FormulaC8H4BrClFN3S
Molecular Weight308.56 g/mol
Exact Mass306.90
IUPAC Name4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(Cl)c(-n2cn[nH]c2=S)c(Br)c1
InChIInChI=1S/C8H4BrClFN3S/c9-5-1-4(11)2-6(10)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyPNRXWZFAGLJCJB-UHFFFAOYSA-N
XLogP3.48
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 53.48
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

1-(2-Bromo-6-chloro-4-fluorophenyl)-1-methylguanidine
CID 57046931
4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 70605946
4-(2-Bromo-4,6-difluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 43347845
4-(2,6-dichloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 83078446
3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
CID 83087639
4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
CID 83088035
4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 107529168
4-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 107601208
(2-Bromo-6-chloro-4-fluorophenyl)thiourea
CID 107610822
1-(2-Bromo-6-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 107610825
1-(2-Bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea
CID 107610826
1-(2-Bromo-6-chloro-4-fluorophenyl)-3-methylthiourea
CID 107610828

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 107613738) is 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(Cl)c(-n2cn[nH]c2=S)c(Br)c1.
What is the InChIKey of 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PNRXWZFAGLJCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFN3S/c9-5-1-4(11)2-6(10)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15).
What are the key properties of 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 308.56 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107613738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).