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

• ChemBase ID: 42053
• Molecular Formular: C13H16ClN3S2
• Molecular Mass: 313.86924
• Monoisotopic Mass: 313.04741721
• SMILES: n1(c(nnc1CSCc1ccc(Cl)cc1)S)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CSCc1nnc(n1C(C)C)S
• InChI: InChI=1S/C13H16ClN3S2/c1-9(2)17-12(15-16-13(17)18)8-19-7-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,18)
• InChIKey: LPHBBWYJEHLAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935945
• PubChem SID: 162046816
• PubChem CID: 2764241

CALCULATED PROPERTIES

• Acid pKa: 7.7942996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6280606
• LogD (pH = 7.4): 3.489564
• Log P: 3.6302195
• Molar Refractivity: 87.1637 cm^3
• Polarizability: 32.979538 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135 °C; 132-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%