ethyl 2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

• ChemBase ID: 240012
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: n1(c(nnc1SCC(=O)OCC)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: CCOC(=O)CSc1nnc(n1c1ccccc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H21N3O4S/c1-4-27-18(24)13-28-20-22-21-19(23(20)15-8-6-5-7-9-15)14-10-11-16(25-2)17(12-14)26-3/h5-12H,4,13H2,1-3H3
• InChIKey: AJHGKTANWNMFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetate
• Synonyms: ethyl 2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

Database IDs

• MDL Number: MFCD00617753
• PubChem SID: 164295922
• PubChem CID: 1098820

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7899725
• LogD (pH = 7.4): 2.7899997
• Log P: 2.79
• Molar Refractivity: 130.2327 cm^3
• Polarizability: 43.041016 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.8

Product Information

• Purity: 95%