ethyl 3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylate

• ChemBase ID: 240014
• Molecular Formular: C13H12N4O3S
• Molecular Mass: 304.32438
• Monoisotopic Mass: 304.06301126
• SMILES: n12c(sc(n1)C(=O)OCC)nnc2c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1nn2c(s1)nnc2c1ccc(cc1)OC
• InChI: InChI=1S/C13H12N4O3S/c1-3-20-12(18)11-16-17-10(14-15-13(17)21-11)8-4-6-9(19-2)7-5-8/h4-7H,3H2,1-2H3
• InChIKey: QUJBRCXEOUUDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylate
• IUPAC Traditional name: ethyl 3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylate
• Synonyms: ethyl 3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylate

Database IDs

• MDL Number: MFCD09959894
• PubChem SID: 164295924
• PubChem CID: 46741296

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7127995
• LogD (pH = 7.4): 1.7128
• Log P: 1.7128
• Molar Refractivity: 109.6412 cm^3
• Polarizability: 29.39668 Å^3
• Polar Surface Area: 78.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%