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

• ChemBase ID: 246965
• Molecular Formular: C8H7BrN4S
• Molecular Mass: 271.13698
• Monoisotopic Mass: 269.95747924
• SMILES: n1(c(nnc1S)c1cc(Br)ccc1)N
• Canonical SMILES: Brc1cccc(c1)c1nnc(n1N)S
• InChI: InChI=1S/C8H7BrN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
• InChIKey: GVXBYQYIFQIOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87239-96-1
• MDL Number: MFCD03793450
• PubChem SID: 164302875
• PubChem CID: 659951

CALCULATED PROPERTIES

• Molar Refractivity: 75.3313 cm^3
• Polarizability: 23.54453 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.2766175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4927261
• LogD (pH = 7.4): 1.153719
• Log P: 1.4997052

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.671

Product Information

• Purity: 95%