4-(4-methylphenyl)-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249864
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: n1(c(nnc1S)N1CCCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1N1CCCCC1
• InChI: InChI=1S/C14H18N4S/c1-11-5-7-12(8-6-11)18-13(15-16-14(18)19)17-9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3,(H,16,19)
• InChIKey: KXDVXZRACHGDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323294
• PubChem SID: 164305774
• PubChem CID: 4962752

CALCULATED PROPERTIES

• Acid pKa: 8.198494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.299177
• LogD (pH = 7.4): 3.2380345
• Log P: 3.3002
• Molar Refractivity: 92.7908 cm^3
• Polarizability: 30.98031 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.286

Product Information

• Purity: 95%