5-benzyl-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27887
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1(c(nnc1S)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(nnc1S)Cc1ccccc1
• InChI: InChI=1S/C11H13N3S/c1-2-14-10(12-13-11(14)15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
• InChIKey: GMKFDKUHIRAVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Benzyl-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 31405-22-8
• MDL Number: MFCD00837916
• PubChem SID: 160991194
• PubChem CID: 736569

CALCULATED PROPERTIES

• Acid pKa: 7.9754148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2080462
• LogD (pH = 7.4): 2.1116014
• Log P: 2.2096698
• Molar Refractivity: 65.52 cm^3
• Polarizability: 24.286499 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%