dibenzyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 44244
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(c(nnc1S)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H15N3S/c20-16-18-17-15(11-13-7-3-1-4-8-13)19(16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)
• InChIKey: ZHRFGHHXGMDPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: dibenzyl-1,2,4-triazole-3-thiol
• Synonyms: 4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol; 4,5-Dibenzyl-3-sulphanyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00837917
• PubChem SID: 162049007
• PubChem CID: 736570

CALCULATED PROPERTIES

• Acid pKa: 8.018491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5758593
• LogD (pH = 7.4): 3.48756
• Log P: 3.5773351
• Molar Refractivity: 85.384 cm^3
• Polarizability: 32.055748 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%