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

• ChemBase ID: 42056
• Molecular Formular: C13H15Cl2N3S2
• Molecular Mass: 348.3143
• Monoisotopic Mass: 347.00844486
• SMILES: n1(c(nnc1CSCc1c(cc(cc1)Cl)Cl)S)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CSCc1nnc(n1C(C)C)S
• InChI: InChI=1S/C13H15Cl2N3S2/c1-8(2)18-12(16-17-13(18)19)7-20-6-9-3-4-10(14)5-11(9)15/h3-5,8H,6-7H2,1-2H3,(H,17,19)
• InChIKey: HOVAMNOLUNEIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00244456
• PubChem SID: 162046819
• PubChem CID: 2764244

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.228915
• LogD (pH = 7.4): 3.9461505
• Log P: 4.2342644
• Molar Refractivity: 91.9685 cm^3
• Polarizability: 34.88117 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.393422
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 137 - 140 °C; 137-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%