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

• ChemBase ID: 27781
• Molecular Formular: C8H8BrN3OS
• Molecular Mass: 274.13762
• Monoisotopic Mass: 272.95714489
• SMILES: c1(n(c(nn1)S)CC)c1oc(cc1)Br
• Canonical SMILES: CCn1c(S)nnc1c1ccc(o1)Br
• InChI: InChI=1S/C8H8BrN3OS/c1-2-12-7(10-11-8(12)14)5-3-4-6(9)13-5/h3-4H,2H2,1H3,(H,11,14)
• InChIKey: VWXLWAPMMCTJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromofuran-2-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-Bromo-2-furyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03075272
• PubChem SID: 160991088
• PubChem CID: 4155645

CALCULATED PROPERTIES

• Acid pKa: 7.0303755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7942419
• LogD (pH = 7.4): 1.3188976
• Log P: 1.8063904
• Molar Refractivity: 71.2547 cm^3
• Polarizability: 23.052181 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false