2-methoxy-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 31509
• Molecular Formular: C11H11N5OS
• Molecular Mass: 261.30294
• Monoisotopic Mass: 261.068431
• SMILES: n12c(sc(n1)c1cc(c(cc1)OC)N)nnc2C
• Canonical SMILES: COc1ccc(cc1N)c1nn2c(s1)nnc2C
• InChI: InChI=1S/C11H11N5OS/c1-6-13-14-11-16(6)15-10(18-11)7-3-4-9(17-2)8(12)5-7/h3-5H,12H2,1-2H3
• InChIKey: JNCVKDWUDAJYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC Traditional name: 2-methoxy-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• Synonyms: 2-Methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b]-[1,3,4]thiadiazol-6-yl)-phenylamine; 2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

Database IDs

• MDL Number: MFCD07792477
• PubChem SID: 160994816
• PubChem CID: 5311908

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80853325
• LogD (pH = 7.4): 0.8109689
• Log P: 0.811
• Molar Refractivity: 102.5312 cm^3
• Polarizability: 25.963087 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false