5-[2-(piperidin-1-yl)ethyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 250256
• Molecular Formular: C12H20N4S
• Molecular Mass: 252.379
• Monoisotopic Mass: 252.14086766
• SMILES: n1(c(nnc1CCN1CCCCC1)S)CC=C
• Canonical SMILES: C=CCn1c(CCN2CCCCC2)nnc1S
• InChI: InChI=1S/C12H20N4S/c1-2-7-16-11(13-14-12(16)17)6-10-15-8-4-3-5-9-15/h2H,1,3-10H2,(H,14,17)
• InChIKey: PURQARDDFGQWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(piperidin-1-yl)ethyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[2-(piperidin-1-yl)ethyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-(2-piperidin-1-ylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07343886
• PubChem SID: 164306166
• PubChem CID: 7130850

CALCULATED PROPERTIES

• Acid pKa: 7.642625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77307695
• LogD (pH = 7.4): 0.8834074
• Log P: 1.1240999
• Molar Refractivity: 75.4826 cm^3
• Polarizability: 28.221292 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.057

Product Information

• Purity: 95%