2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 233228
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccco1
• InChI: InChI=1S/C10H11N3O3S/c1-2-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15/h3-5H,2,6H2,1H3,(H,14,15)
• InChIKey: XKDQSHRGTJXAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD02596624
• PubChem SID: 164289138
• PubChem CID: 864118

CALCULATED PROPERTIES

• Acid pKa: 4.162814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31516218
• LogD (pH = 7.4): -2.019578
• Log P: 1.0389416
• Molar Refractivity: 74.8312 cm^3
• Polarizability: 24.362095 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.795

Product Information

• Purity: 95%