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

• ChemBase ID: 27784
• Molecular Formular: C9H10BrN3OS
• Molecular Mass: 288.1642
• Monoisotopic Mass: 286.97279496
• SMILES: c1(n(c(nn1)S)C(C)C)c1oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)c1nnc(n1C(C)C)S
• InChI: InChI=1S/C9H10BrN3OS/c1-5(2)13-8(11-12-9(13)15)6-3-4-7(10)14-6/h3-5H,1-2H3,(H,12,15)
• InChIKey: OTNORTFRTDBCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423468
• PubChem SID: 160991091
• PubChem CID: 25219019

CALCULATED PROPERTIES

• Acid pKa: 7.128417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2132413
• LogD (pH = 7.4): 1.7946519
• Log P: 2.2229655
• Molar Refractivity: 75.6735 cm^3
• Polarizability: 24.863422 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