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

• ChemBase ID: 252845
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: n1(c(nnc1S)N1CCCC1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C11H14N4OS/c17-11-13-12-10(14-5-1-2-6-14)15(11)8-9-4-3-7-16-9/h3-4,7H,1-2,5-6,8H2,(H,13,17)
• InChIKey: UUNYWGLLTBMZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691179
• PubChem SID: 164308755
• PubChem CID: 16227459

CALCULATED PROPERTIES

• Acid pKa: 7.6105585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8747245
• LogD (pH = 7.4): 1.6797872
• Log P: 1.8782685
• Molar Refractivity: 70.0552 cm^3
• Polarizability: 25.356037 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0060

Product Information

• Purity: 95%