3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C15H9BrF3N3S — CID 1292591

IUPAC3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(-n2c(-c3ccccc3Br)n[nH]c2=S)c1
InChIInChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)
InChIKeyKJGQLFMQKQZDBW-UHFFFAOYSA-N
MW400.22 g/mol
LogP5.38
Rot. Bonds2

About 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1292591) has the molecular formula C15H9BrF3N3S and a molecular weight of 400.22 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID1292591
Molecular FormulaC15H9BrF3N3S
Molecular Weight400.22 g/mol
Exact Mass398.97
IUPAC Name3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc(-n2c(-c3ccccc3Br)n[nH]c2=S)c1
InChIInChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)
InChIKeyKJGQLFMQKQZDBW-UHFFFAOYSA-N
XLogP5.38
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 55.38
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 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 1292591) is 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc(-n2c(-c3ccccc3Br)n[nH]c2=S)c1.
What is the InChIKey of 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KJGQLFMQKQZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23).
What are the key properties of 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 400.22 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1292591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).