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

C10H8BrF2N3S — CID 43168343

IUPAC4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C10H8BrF2N3S/c1-2-8-14-15-10(17)16(8)9-6(11)3-5(12)4-7(9)13/h3-4H,2H2,1H3,(H,15,17)
InChIKeyNEWYZUWTCAWYMH-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.53
Rot. Bonds2

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

4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 43168343) has the molecular formula C10H8BrF2N3S and a molecular weight of 320.16 g/mol. Its IUPAC name is 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID43168343
Molecular FormulaC10H8BrF2N3S
Molecular Weight320.16 g/mol
Exact Mass318.96
IUPAC Name4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C10H8BrF2N3S/c1-2-8-14-15-10(17)16(8)9-6(11)3-5(12)4-7(9)13/h3-4H,2H2,1H3,(H,15,17)
InChIKeyNEWYZUWTCAWYMH-UHFFFAOYSA-N
XLogP3.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.53
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

4-(3,4-Difluorophenyl)-3-methyl-4,5-dihydro-1h-1,2,4-triazole-5-thione
CID 29072958
4H-1,2,4-Triazole-3-thiol, 4-(4-fluorophenyl)-5-(1-methylethyl)-
CID 26434261
4H-1,2,4-Triazole-3-thiol, 4-(2-fluorophenyl)-5-(1-methylethyl)-
CID 26435608
4-(2-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 13375836
4-(3-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 17372459
4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione
CID 22752078
3-butyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 59257488
4-(4-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 14362269
4-(2,4-difluorophenyl)-5-propyl-4H-1,2,4-triazole-3-thiol
CID 17372145
4-(2,4-Difluorophenyl)-5-methyl-1,2,4-triazole-3-thiol
CID 17372451
5-ethyl-4-(3-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 17372628
4-(2,4-Difluorophenyl)-5-ethyl-1,2,4-triazole-3-thiol
CID 17373708

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 43168343) is 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NEWYZUWTCAWYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N3S/c1-2-8-14-15-10(17)16(8)9-6(11)3-5(12)4-7(9)13/h3-4H,2H2,1H3,(H,15,17).
What are the key properties of 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 320.16 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43168343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).