3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 123172
• Molecular Formular: C10H9N5OS
• Molecular Mass: 247.27636
• Monoisotopic Mass: 247.05278093
• SMILES: n12c(sc(n2)N)nnc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnc2n1nc(s2)N
• InChI: InChI=1S/C10H9N5OS/c1-16-7-4-2-3-6(5-7)8-12-13-10-15(8)14-9(11)17-10/h2-5H,1H3,(H2,11,14)
• InChIKey: XCPMOSUNMGZQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217525
• PubChem CID: 23006530

CALCULATED PROPERTIES

• Acid pKa: 14.567803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4376992
• LogD (pH = 7.4): 1.4376999
• Log P: 1.4377
• Molar Refractivity: 97.5638 cm^3
• Polarizability: 24.19394 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true