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

• ChemBase ID: 14888
• Molecular Formular: C10H9N5S
• Molecular Mass: 231.27696
• Monoisotopic Mass: 231.05786631
• SMILES: c1(c2cc(ccc2)N)nn2c(s1)nnc2C
• Canonical SMILES: Nc1cccc(c1)c1nn2c(s1)nnc2C
• InChI: InChI=1S/C10H9N5S/c1-6-12-13-10-15(6)14-9(16-10)7-3-2-4-8(11)5-7/h2-5H,11H2,1H3
• InChIKey: PPOORTJZDQRGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02249084
• PubChem SID: 160978195
• PubChem CID: 1090744

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0613173
• LogD (pH = 7.4): 1.0636699
• Log P: 1.0637
• Molar Refractivity: 96.068 cm^3
• Polarizability: 23.42381 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false