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

• ChemBase ID: 249649
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1(c(nnc1S)N1CCCCC1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C13H16N4S/c18-13-15-14-12(16-9-5-2-6-10-16)17(13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,18)
• InChIKey: NUVXHZXJFZHQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92110-77-5
• MDL Number: MFCD07310992
• PubChem SID: 164305559
• PubChem CID: 4962562

CALCULATED PROPERTIES

• Acid pKa: 8.150721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.831879
• LogD (pH = 7.4): 2.7641845
• Log P: 2.833
• Molar Refractivity: 87.7496 cm^3
• Polarizability: 29.216654 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): 1.84

Product Information

• Purity: 95%