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

• ChemBase ID: 250617
• Molecular Formular: C9H16N4O2S
• Molecular Mass: 244.31394
• Monoisotopic Mass: 244.09939677
• SMILES: n1(c(nnc1S)CC(=O)N)CCCOCC
• Canonical SMILES: CCOCCCn1c(S)nnc1CC(=O)N
• InChI: InChI=1S/C9H16N4O2S/c1-2-15-5-3-4-13-8(6-7(10)14)11-12-9(13)16/h2-6H2,1H3,(H2,10,14)(H,12,16)
• InChIKey: WSRMXOMSBNRDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366446
• PubChem SID: 164306527
• PubChem CID: 7131288

CALCULATED PROPERTIES

• Acid pKa: 7.7717657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5286765
• LogD (pH = 7.4): -0.6733086
• Log P: -0.52639985
• Molar Refractivity: 64.8733 cm^3
• Polarizability: 24.11333 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): -1.331

Product Information

• Purity: 95%