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

• ChemBase ID: 234346
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: c1(n(c(nn1)S)c1ccccc1)CN1CCCCC1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C14H18N4S/c19-14-16-15-13(11-17-9-5-2-6-10-17)18(14)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,19)
• InChIKey: RZOKXMHGUALLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65924-80-3
• MDL Number: MFCD06357403
• PubChem SID: 164290256
• PubChem CID: 4994560

CALCULATED PROPERTIES

• Acid pKa: 8.060213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4939744
• LogD (pH = 7.4): 1.6263729
• Log P: 1.5626602
• Molar Refractivity: 91.7174 cm^3
• Polarizability: 31.458693 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%