ethyl 2-[4-(furan-2-ylmethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]acetate

• ChemBase ID: 250081
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: n1(c(nnc1S)CC(=O)OCC)Cc1occc1
• Canonical SMILES: CCOC(=O)Cc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C11H13N3O3S/c1-2-16-10(15)6-9-12-13-11(18)14(9)7-8-4-3-5-17-8/h3-5H,2,6-7H2,1H3,(H,13,18)
• InChIKey: NBTKZLOJFNOQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(furan-2-ylmethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(furan-2-ylmethyl)-5-sulfanyl-1,2,4-triazol-3-yl]acetate
• Synonyms: ethyl [4-(2-furylmethyl)-5-mercapto-4H-1,2,4-triazol-3-yl]acetate

Database IDs

• MDL Number: MFCD07339195
• PubChem SID: 164305991
• PubChem CID: 7130627

CALCULATED PROPERTIES

• Acid pKa: 7.3253922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1919316
• LogD (pH = 7.4): 0.87714696
• Log P: 1.1981723
• Molar Refractivity: 68.9148 cm^3
• Polarizability: 25.770641 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%