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

• ChemBase ID: 17686
• Molecular Formular: C10H9N5S
• Molecular Mass: 231.27696
• Monoisotopic Mass: 231.05786631
• SMILES: c1(c2c(cccc2)N)nn2c(s1)nnc2C
• Canonical SMILES: Nc1ccccc1c1nn2c(s1)nnc2C
• InChI: InChI=1S/C10H9N5S/c1-6-12-13-10-15(6)14-9(16-10)7-4-2-3-5-8(7)11/h2-5H,11H2,1H3
• InChIKey: ZIXNHSCYSLHVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05668416
• PubChem SID: 160980993
• PubChem CID: 2963871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0634177
• LogD (pH = 7.4): 1.0636964
• Log P: 1.0637
• Molar Refractivity: 96.068 cm^3
• Polarizability: 23.423664 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false