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

• ChemBase ID: 51329
• Molecular Formular: C9H8BrN3S
• Molecular Mass: 270.14892
• Monoisotopic Mass: 268.96223027
• SMILES: n1(c(n[nH]c1=S)c1ccc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(=S)n1C
• InChI: InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
• InChIKey: FHXAECCDIGEICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03995808
• PubChem SID: 162056092
• PubChem CID: 752182

CALCULATED PROPERTIES

• Acid pKa: 7.748182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1743524
• LogD (pH = 7.4): 3.0300825
• Log P: 3.1766143
• Molar Refractivity: 64.3465 cm^3
• Polarizability: 24.305046 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248 °C; 246-248°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%