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

• ChemBase ID: 58254
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: [nH]1c(n[nH]c1=S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(=S)[nH]1
• InChI: InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: XWHAVZKPVJXNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39631-33-9
• MDL Number: MFCD00755352
• PubChem SID: 162063017
• PubChem CID: 853332

CALCULATED PROPERTIES

• Acid pKa: 7.7913775
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.9508898
• LogD (pH = 7.4): 2.8179855
• Log P: 2.9529383
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 22.483095 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false