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

C13H9BrN4S — CID 712741

IUPAC4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN4S/c14-10-3-5-11(6-4-10)18-12(16-17-13(18)19)9-2-1-7-15-8-9/h1-8H,(H,17,19)
InChIKeyAZAMYMPZLIXBAJ-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.75
Rot. Bonds2

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

4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 712741) has the molecular formula C13H9BrN4S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID712741
Molecular FormulaC13H9BrN4S
Molecular Weight333.21 g/mol
Exact Mass331.97
IUPAC Name4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN4S/c14-10-3-5-11(6-4-10)18-12(16-17-13(18)19)9-2-1-7-15-8-9/h1-8H,(H,17,19)
InChIKeyAZAMYMPZLIXBAJ-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-3-pyridin-3-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 712741) is 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AZAMYMPZLIXBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4S/c14-10-3-5-11(6-4-10)18-12(16-17-13(18)19)9-2-1-7-15-8-9/h1-8H,(H,17,19).
What are the key properties of 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 712741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).