4-benzyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234347
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1(c(nnc1S)CN1CCCCC1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C15H20N4S/c20-15-17-16-14(12-18-9-5-2-6-10-18)19(15)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,20)
• InChIKey: OKSOWFQPGOPKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-benzyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06357422
• PubChem SID: 164290257
• PubChem CID: 4994561

CALCULATED PROPERTIES

• Acid pKa: 8.045497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3379627
• LogD (pH = 7.4): 2.3336403
• Log P: 2.2997723
• Molar Refractivity: 86.2331 cm^3
• Polarizability: 32.53411 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.539

Product Information

• Purity: 95%