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

C10H8BrClFN3S — CID 107613741

IUPAC4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H8BrClFN3S/c1-2-8-14-15-10(17)16(8)9-6(11)3-5(13)4-7(9)12/h3-4H,2H2,1H3,(H,15,17)
InChIKeyRNPCYECHLIUGKO-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.05
Rot. Bonds2

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

4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 107613741) has the molecular formula C10H8BrClFN3S and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID107613741
Molecular FormulaC10H8BrClFN3S
Molecular Weight336.62 g/mol
Exact Mass334.93
IUPAC Name4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H8BrClFN3S/c1-2-8-14-15-10(17)16(8)9-6(11)3-5(13)4-7(9)12/h3-4H,2H2,1H3,(H,15,17)
InChIKeyRNPCYECHLIUGKO-UHFFFAOYSA-N
XLogP4.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.05
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 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 107613741) is 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1c(Cl)cc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RNPCYECHLIUGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3S/c1-2-8-14-15-10(17)16(8)9-6(11)3-5(13)4-7(9)12/h3-4H,2H2,1H3,(H,15,17).
What are the key properties of 4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-6-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 336.62 g/mol, XLogP of 4.05, 2 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-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107613741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).