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

• ChemBase ID: 27783
• Molecular Formular: C9H10BrN3OS
• Molecular Mass: 288.1642
• Monoisotopic Mass: 286.97279496
• SMILES: c1(n(c(nn1)S)CCC)c1oc(cc1)Br
• Canonical SMILES: CCCn1c(nnc1S)c1ccc(o1)Br
• InChI: InChI=1S/C9H10BrN3OS/c1-2-5-13-8(11-12-9(13)15)6-3-4-7(10)14-6/h3-4H,2,5H2,1H3,(H,12,15)
• InChIKey: OWJYPMPAOHAKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423467
• PubChem SID: 160991090
• PubChem CID: 17060536

CALCULATED PROPERTIES

• Acid pKa: 7.1309996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3192453
• LogD (pH = 7.4): 1.9021113
• Log P: 2.3289127
• Molar Refractivity: 75.7787 cm^3
• Polarizability: 24.86346 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false