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

• ChemBase ID: 251843
• Molecular Formular: C13H9BrN4S
• Molecular Mass: 333.20636
• Monoisotopic Mass: 331.97312931
• SMILES: n1(c(n[nH]c1=S)c1ccncc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(=S)[nH]nc1c1ccncc1
• InChI: InChI=1S/C13H9BrN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)
• InChIKey: ZXIKEBHLRTYJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00834195
• PubChem SID: 164307753
• PubChem CID: 917341

CALCULATED PROPERTIES

• Acid pKa: 7.2111726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6081932
• LogD (pH = 7.4): 3.258966
• Log P: 3.6169002
• Molar Refractivity: 81.9672 cm^3
• Polarizability: 31.11693 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%