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

• ChemBase ID: 240065
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)Cc1occc1
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H15N3O3S/c1-19-12-6-5-10(8-13(12)20-2)14-16-17-15(22)18(14)9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H,17,22)
• InChIKey: XLXYCFXJDNJWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408823
• PubChem SID: 164295975
• PubChem CID: 854610

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.4689302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3850784
• LogD (pH = 7.4): 2.1353433
• Log P: 2.3896048
• Molar Refractivity: 96.6403 cm^3
• Polarizability: 32.86801 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%