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

C10H9BrFN3S — CID 115389584

IUPAC3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(Br)c(F)c2)n[nH]c1=S
InChIInChI=1S/C10H9BrFN3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyVEFUDBXEBPOPIY-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.53
Rot. Bonds2

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

3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389584) has the molecular formula C10H9BrFN3S and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID115389584
Molecular FormulaC10H9BrFN3S
Molecular Weight302.17 g/mol
Exact Mass300.97
IUPAC Name3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(Br)c(F)c2)n[nH]c1=S
InChIInChI=1S/C10H9BrFN3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyVEFUDBXEBPOPIY-UHFFFAOYSA-N
XLogP3.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
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-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389556
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 94830222
4-ethyl-3-(5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 756797
3-(4-bromo-3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390928
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389543

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 115389584) is 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc(Br)c(F)c2)n[nH]c1=S.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VEFUDBXEBPOPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.17 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 3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).