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

• ChemBase ID: 231917
• Molecular Formular: C9H9BrN4S
• Molecular Mass: 285.16356
• Monoisotopic Mass: 283.97312931
• SMILES: n1(c(nnc1S)Cc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)Cc1nnc(n1N)S
• InChI: InChI=1S/C9H9BrN4S/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
• InChIKey: DDZFKCBKISTXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03986047
• PubChem SID: 164287827
• PubChem CID: 2478581

CALCULATED PROPERTIES

• Molar Refractivity: 69.3923 cm^3
• Polarizability: 24.663698 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.2033653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4240623
• LogD (pH = 7.4): 1.0468272
• Log P: 1.4323394

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%