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

• ChemBase ID: 244789
• Molecular Formular: C13H9BrN4S
• Molecular Mass: 333.20636
• Monoisotopic Mass: 331.97312931
• SMILES: n1(c(nnc1S)c1cnccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(S)nnc1c1cccnc1
• InChI: 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)
• InChIKey: AZAMYMPZLIXBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-bromophenyl)-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-bromophenyl)-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03722487
• PubChem SID: 164300699
• PubChem CID: 712741

CALCULATED PROPERTIES

• Acid pKa: 7.3913503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5967374
• LogD (pH = 7.4): 2.3194778
• Log P: 2.6128
• Molar Refractivity: 102.2732 cm^3
• Polarizability: 31.672586 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%