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

• ChemBase ID: 252807
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: n1(c(nnc1S)N1CCCCC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)N1CCCCC1
• InChI: InChI=1S/C12H20N4OS/c18-12-14-13-11(15-6-2-1-3-7-15)16(12)9-10-5-4-8-17-10/h10H,1-9H2,(H,14,18)
• InChIKey: IETOCPAEZACYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691153
• PubChem SID: 164308717
• PubChem CID: 16227437

CALCULATED PROPERTIES

• Acid pKa: 8.072445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9552475
• LogD (pH = 7.4): 1.8764334
• Log P: 1.9567064
• Molar Refractivity: 75.9074 cm^3
• Polarizability: 28.058296 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.407

Product Information

• Purity: 95%