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

• ChemBase ID: 239675
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: n1(c(nnc1S)c1ncccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccccn1
• InChI: InChI=1S/C12H10N4OS/c18-12-15-14-11(10-5-1-2-6-13-10)16(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,15,18)
• InChIKey: MUYQQXMKGFEHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364215
• PubChem SID: 164295585
• PubChem CID: 16637040

CALCULATED PROPERTIES

• Acid pKa: 7.417223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8680813
• LogD (pH = 7.4): 1.5959891
• Log P: 1.8731253
• Molar Refractivity: 81.185 cm^3
• Polarizability: 26.936026 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.503

Product Information

• Purity: 95%