4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 16879
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: c1(c2nc(sc2)N)c(non1)C
• Canonical SMILES: Nc1scc(n1)c1nonc1C
• InChI: InChI=1S/C6H6N4OS/c1-3-5(10-11-9-3)4-2-12-6(7)8-4/h2H,1H3,(H2,7,8)
• InChIKey: FQAQNGCVEKBFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Methyl-furazan-3-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD00826381
• PubChem SID: 160980186
• PubChem CID: 691704

CALCULATED PROPERTIES

• Acid pKa: 16.388075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6232662
• LogD (pH = 7.4): 0.6264632
• Log P: 0.6265041
• Molar Refractivity: 44.7944 cm^3
• Polarizability: 17.155113 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false