4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C9H6BrClFN3S — CID 107613742

IUPAC4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C9H6BrClFN3S/c1-4-13-14-9(16)15(4)8-6(10)2-5(12)3-7(8)11/h2-3H,1H3,(H,14,16)
InChIKeyJCDJOGJAQYUWFI-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.79
Rot. Bonds1

About 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 107613742) has the molecular formula C9H6BrClFN3S and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID107613742
Molecular FormulaC9H6BrClFN3S
Molecular Weight322.59 g/mol
Exact Mass320.91
IUPAC Name4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C9H6BrClFN3S/c1-4-13-14-9(16)15(4)8-6(10)2-5(12)3-7(8)11/h2-3H,1H3,(H,14,16)
InChIKeyJCDJOGJAQYUWFI-UHFFFAOYSA-N
XLogP3.79
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(2-chloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 29080330
4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 43168343
4-(2,6-dichloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 83078276
4-(2,6-dichloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 83078445
4-(2,6-dichloro-4-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 83078908
4-(2-chloro-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 83087945
4-(2-chloro-4,6-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 83088034
4-(2-chloro-4,6-difluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 83088207
4-(2-chloro-4,6-difluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 83088391
4-(2-chloro-5-fluorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 107529161
4-(2-chloro-5-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 107529165
4-(2-chloro-5-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 107529167

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 107613742) is 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCDJOGJAQYUWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3S/c1-4-13-14-9(16)15(4)8-6(10)2-5(12)3-7(8)11/h2-3H,1H3,(H,14,16).
What are the key properties of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-6-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 322.59 g/mol, XLogP of 3.79, 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)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107613742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).