2-[3-(furan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 253360
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: n1(c(nnc1S)c1occc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C8H8N4O2S/c9-6(13)4-12-7(10-11-8(12)15)5-2-1-3-14-5/h1-3H,4H2,(H2,9,13)(H,11,15)
• InChIKey: BTYNTRCBSVUZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[3-(furan-2-yl)-5-sulfanyl-1,2,4-triazol-4-yl]acetamide
• Synonyms: 2-[3-(2-furyl)-5-mercapto-4H-1,2,4-triazol-4-yl]acetamide

Database IDs

• MDL Number: MFCD09040469
• PubChem SID: 164309270
• PubChem CID: 16227783

CALCULATED PROPERTIES

• Acid pKa: 7.4351234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35331666
• LogD (pH = 7.4): -0.6175506
• Log P: -0.34848502
• Molar Refractivity: 67.0081 cm^3
• Polarizability: 21.439995 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): -2.59

Product Information

• Purity: 95%