5-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 42054
• Molecular Formular: C12H14ClN3S2
• Molecular Mass: 299.84266
• Monoisotopic Mass: 299.03176714
• SMILES: n1(c(nnc1CSCc1ccc(Cl)cc1)S)CC
• Canonical SMILES: CCn1c(CSCc2ccc(cc2)Cl)nnc1S
• InChI: InChI=1S/C12H14ClN3S2/c1-2-16-11(14-15-12(16)17)8-18-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
• InChIKey: ISVGGRSILMGTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-{[(4-Chlorobenzyl)sulfanyl]methyl}-4-ethyl-4H-1,2,4-triazol-3-ylhydrosulfide

Database IDs

• MDL Number: MFCD00244393
• PubChem SID: 162046817
• PubChem CID: 2764242

CALCULATED PROPERTIES

• Acid pKa: 7.738729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2111952
• LogD (pH = 7.4): 3.0571573
• Log P: 3.2136445
• Molar Refractivity: 82.7449 cm^3
• Polarizability: 31.14127 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%