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

• ChemBase ID: 240011
• Molecular Formular: C11H10N6O2S
• Molecular Mass: 290.3011
• Monoisotopic Mass: 290.05859459
• SMILES: n12c(sc(n1)C(=O)NN)nnc2c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)c1nn2c(s1)nnc2c1ccc(cc1)OC
• InChI: InChI=1S/C11H10N6O2S/c1-19-7-4-2-6(3-5-7)8-14-15-11-17(8)16-10(20-11)9(18)13-12/h2-5H,12H2,1H3,(H,13,18)
• InChIKey: WNOYTOOWMYBUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959893
• PubChem SID: 164295921
• PubChem CID: 46741295

CALCULATED PROPERTIES

• Acid pKa: 11.093337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.46065342
• LogD (pH = 7.4): 0.460914
• Log P: 0.461
• Molar Refractivity: 106.4298 cm^3
• Polarizability: 27.410042 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%