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

• ChemBase ID: 250514
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: n1(c(nnc1S)CC(=O)OCC)C1CCCC1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C11H17N3O2S/c1-2-16-10(15)7-9-12-13-11(17)14(9)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,13,17)
• InChIKey: MGUWDXKJUWUMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366426
• PubChem SID: 164306424
• PubChem CID: 7131176

CALCULATED PROPERTIES

• Acid pKa: 7.7744093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7658958
• LogD (pH = 7.4): 1.6219909
• Log P: 1.7681544
• Molar Refractivity: 68.3245 cm^3
• Polarizability: 25.902311 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%