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

• ChemBase ID: 233520
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: n1(c(nnc1S)c1cnccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1cccnc1
• InChI: InChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-1-5-13-7-9)16(12)8-10-4-2-6-17-10/h1-7H,8H2,(H,15,18)
• InChIKey: TWVNNCFAJMAQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02924612
• PubChem SID: 164289430
• PubChem CID: 1391121

CALCULATED PROPERTIES

• Acid pKa: 7.3948073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4709313
• LogD (pH = 7.4): 1.1995927
• Log P: 1.487275
• Molar Refractivity: 81.557 cm^3
• Polarizability: 26.929243 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%