5-({[(2,6-dichlorophenyl)methyl]sulfanyl}methyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 42055
• Molecular Formular: C12H13Cl2N3S2
• Molecular Mass: 334.28772
• Monoisotopic Mass: 332.99279479
• SMILES: n1(c(nnc1CSCc1c(Cl)cccc1Cl)S)CC
• Canonical SMILES: CCn1c(CSCc2c(Cl)cccc2Cl)nnc1S
• InChI: InChI=1S/C12H13Cl2N3S2/c1-2-17-11(15-16-12(17)18)7-19-6-8-9(13)4-3-5-10(8)14/h3-5H,2,6-7H2,1H3,(H,16,18)
• InChIKey: MZLUKFIIDUVGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(2,6-dichlorophenyl)methyl]sulfanyl}methyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-({[(2,6-dichlorophenyl)methyl]sulfanyl}methyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-{[(2,6-Dichlorobenzyl)sulfanyl]methyl}-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00244410
• PubChem SID: 162046818
• PubChem CID: 2764243

CALCULATED PROPERTIES

• Acid pKa: 7.101174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8073082
• LogD (pH = 7.4): 3.3732724
• Log P: 3.8176892
• Molar Refractivity: 87.5497 cm^3
• Polarizability: 33.051773 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 178 °C; 175-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%