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

• ChemBase ID: 27823
• Molecular Formular: C10H10BrN3S
• Molecular Mass: 284.1755
• Monoisotopic Mass: 282.97788034
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)
• InChIKey: LJRDNMVJGVAETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 337487-15-7
• MDL Number: MFCD02046304
• PubChem SID: 160991130
• PubChem CID: 752184

CALCULATED PROPERTIES

• Acid pKa: 7.4882526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0414507
• LogD (pH = 7.4): 2.79973
• Log P: 3.0457883
• Molar Refractivity: 79.0818 cm^3
• Polarizability: 25.948353 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false