4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C13H8Br2N4S — CID 107601204

IUPAC4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1-c1c(Br)cccc1Br
InChIInChI=1S/C13H8Br2N4S/c14-8-4-3-5-9(15)11(8)19-12(17-18-13(19)20)10-6-1-2-7-16-10/h1-7H,(H,18,20)
InChIKeyHYPMBTKEQPHYFS-UHFFFAOYSA-N
MW412.11 g/mol
LogP4.52
Rot. Bonds2

About 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107601204) has the molecular formula C13H8Br2N4S and a molecular weight of 412.11 g/mol. Its IUPAC name is 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID107601204
Molecular FormulaC13H8Br2N4S
Molecular Weight412.11 g/mol
Exact Mass409.88
IUPAC Name4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1-c1c(Br)cccc1Br
InChIInChI=1S/C13H8Br2N4S/c14-8-4-3-5-9(15)11(8)19-12(17-18-13(19)20)10-6-1-2-7-16-10/h1-7H,(H,18,20)
InChIKeyHYPMBTKEQPHYFS-UHFFFAOYSA-N
XLogP4.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 61077198
3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione
CID 66352830
4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63327307
4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 107601210
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63002641
4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62989249
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107636687
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 107519542
ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 13380693
4-[(Z)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 5390494

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 107601204) is 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccn2)n1-c1c(Br)cccc1Br.
What is the InChIKey of 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HYPMBTKEQPHYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N4S/c14-8-4-3-5-9(15)11(8)19-12(17-18-13(19)20)10-6-1-2-7-16-10/h1-7H,(H,18,20).
What are the key properties of 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 412.11 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107601204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).