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

• ChemBase ID: 27969
• Molecular Formular: C11H12BrN3OS
• Molecular Mass: 314.20148
• Monoisotopic Mass: 312.98844502
• SMILES: n1(c(nnc1COc1ccc(Br)cc1)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2)Br)nnc1S
• InChI: InChI=1S/C11H12BrN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
• InChIKey: FRMXRLWOFBKLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-bromophenoxymethyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(4-Bromophenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03045482
• PubChem SID: 160991276
• PubChem CID: 862875

CALCULATED PROPERTIES

• Acid pKa: 7.230338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6532617
• LogD (pH = 7.4): 2.290305
• Log P: 2.6609862
• Molar Refractivity: 74.383 cm^3
• Polarizability: 27.875797 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false