3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 71673
• Molecular Formular: C12H13N5O3S
• Molecular Mass: 307.32832
• Monoisotopic Mass: 307.0739103
• SMILES: n1nc(n2c1sc(n2)N)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc2n1nc(s2)N
• InChI: InChI=1S/C12H13N5O3S/c1-18-7-4-6(5-8(19-2)9(7)20-3)10-14-15-12-17(10)16-11(13)21-12/h4-5H,1-3H3,(H2,13,16)
• InChIKey: PSRXYEUKIBVGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(3,4,5-Trimethoxyphenyl)[1,2,4]triazolo-[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• PubChem SID: 162103727
• PubChem CID: 25252461

CALCULATED PROPERTIES

• Acid pKa: 14.567604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9322992
• LogD (pH = 7.4): 0.9323
• Log P: 0.9323
• Molar Refractivity: 110.4902 cm^3
• Polarizability: 29.295843 Å^3
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT