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

• ChemBase ID: 115800
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: c1(c2nc(sc2)C)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1csc(n1)C
• InChI: InChI=1S/C6H6N4OS/c1-3-8-4(2-12-3)5-9-10-6(7)11-5/h2H,1H3,(H2,7,10)
• InChIKey: IVOVEJPYNOPFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652954
• PubChem SID: 162100733
• PubChem CID: 49657837

CALCULATED PROPERTIES

• Acid pKa: 12.148716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0024603426
• LogD (pH = 7.4): 0.0024800505
• Log P: 0.0024876774
• Molar Refractivity: 55.536 cm^3
• Polarizability: 16.524288 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.788

Product Information

• Purity: 95+%