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

• ChemBase ID: 252848
• Molecular Formular: C11H18N4OS
• Molecular Mass: 254.35182
• Monoisotopic Mass: 254.12013222
• SMILES: n1(c(nnc1S)N1CCCC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C11H18N4OS/c17-11-13-12-10(14-5-1-2-6-14)15(11)8-9-4-3-7-16-9/h9H,1-8H2,(H,13,17)
• InChIKey: JPYFESUJLJJSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691181
• PubChem SID: 164308758
• PubChem CID: 16227461

CALCULATED PROPERTIES

• Acid pKa: 8.020531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5105374
• LogD (pH = 7.4): 1.4227386
• Log P: 1.5121378
• Molar Refractivity: 71.3064 cm^3
• Polarizability: 26.224192 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.966

Product Information

• Purity: 95%