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

• ChemBase ID: 58933
• Molecular Formular: C6H5BrN4S2
• Molecular Mass: 277.1647
• Monoisotopic Mass: 275.91390018
• SMILES: Brc1sc(c2nnc(n2N)S)cc1
• Canonical SMILES: Brc1ccc(s1)c1nnc(n1N)S
• InChI: InChI=1S/C6H5BrN4S2/c7-4-2-1-3(13-4)5-9-10-6(12)11(5)8/h1-2H,8H2,(H,10,12)
• InChIKey: YAFSDTHJIZWZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692533
• PubChem SID: 162063696
• PubChem CID: 43149291

CALCULATED PROPERTIES

• Acid pKa: 6.9844975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4293437
• LogD (pH = 7.4): 0.9265912
• Log P: 1.4428492
• Molar Refractivity: 71.3811 cm^3
• Polarizability: 22.412252 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false