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

• ChemBase ID: 71861
• Molecular Formular: C8H7BrN4S
• Molecular Mass: 271.13698
• Monoisotopic Mass: 269.95747924
• SMILES: n1(c(nnc1c1ccc(cc1)Br)S)N
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1N)S
• InChI: InChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
• InChIKey: IGIGQDMDHXLNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00806254
• PubChem SID: 162103777
• PubChem CID: 3118950

CALCULATED PROPERTIES

• Acid pKa: 7.271687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4926469
• LogD (pH = 7.4): 1.1511341
• Log P: 1.4997052
• Molar Refractivity: 75.3313 cm^3
• Polarizability: 23.543713 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.821

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%