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

• ChemBase ID: 233230
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: n1(c(nnc1SCC(=O)O)c1sccc1)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1cccs1
• InChI: InChI=1S/C10H11N3O2S2/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: FOECDIDOUCEWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635906
• PubChem SID: 164289140
• PubChem CID: 3871412

CALCULATED PROPERTIES

• Acid pKa: 4.351019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5785793
• LogD (pH = 7.4): -1.169662
• Log P: 1.755843
• Molar Refractivity: 79.3302 cm^3
• Polarizability: 26.139717 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%