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

• ChemBase ID: 239695
• Molecular Formular: C11H9N3OS2
• Molecular Mass: 263.33866
• Monoisotopic Mass: 263.01870392
• SMILES: n1(c(nnc1S)c1sccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1cccs1
• InChI: InChI=1S/C11H9N3OS2/c16-11-13-12-10(9-4-2-6-17-9)14(11)7-8-3-1-5-15-8/h1-6H,7H2,(H,13,16)
• InChIKey: FMSMBRZOTQCLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06759376
• PubChem SID: 164295605
• PubChem CID: 9965123

CALCULATED PROPERTIES

• Acid pKa: 7.4424148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4773326
• LogD (pH = 7.4): 2.2162712
• Log P: 2.4820955
• Molar Refractivity: 80.6038 cm^3
• Polarizability: 26.51116 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%