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

• ChemBase ID: 250836
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1S)CC(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C13H15N3O2S/c1-2-18-12(17)8-11-14-15-13(19)16(11)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,19)
• InChIKey: USWFIZRDICCTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271798
• PubChem SID: 164306746
• PubChem CID: 7131556

CALCULATED PROPERTIES

• Acid pKa: 7.7778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1356852
• LogD (pH = 7.4): 1.9927136
• Log P: 2.1379256
• Molar Refractivity: 76.5239 cm^3
• Polarizability: 28.829384 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.238

Product Information

• Purity: 95%