ethyl 2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate

• ChemBase ID: 250480
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1(c(nnc1S)CC(=O)OCC)C
• Canonical SMILES: Cn1c(CC(=O)OCC)nnc1S
• InChI: InChI=1S/C7H11N3O2S/c1-3-12-6(11)4-5-8-9-7(13)10(5)2/h3-4H2,1-2H3,(H,9,13)
• InChIKey: IWOXNUMLIHGOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)acetate
• Synonyms: ethyl (5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetate

Database IDs

• MDL Number: MFCD07366412
• PubChem SID: 164306390
• PubChem CID: 7131145

CALCULATED PROPERTIES

• Acid pKa: 7.584178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4099763
• LogD (pH = 7.4): 0.20534213
• Log P: 0.41345257
• Molar Refractivity: 51.9113 cm^3
• Polarizability: 19.301914 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%