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

• ChemBase ID: 117835
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c1(c2oc(nn2)N)c(nc(s1)C)C
• Canonical SMILES: Nc1nnc(o1)c1sc(nc1C)C
• InChI: InChI=1S/C7H8N4OS/c1-3-5(13-4(2)9-3)6-10-11-7(8)12-6/h1-2H3,(H2,8,11)
• InChIKey: ABOJALZOKCQIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31877-60-8
• MDL Number: MFCD11054009
• PubChem SID: 162091123
• PubChem CID: 28065180

CALCULATED PROPERTIES

• Acid pKa: 12.2959795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25535876
• LogD (pH = 7.4): -0.2552925
• Log P: -0.2552864
• Molar Refractivity: 60.2836 cm^3
• Polarizability: 18.266378 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.451

Product Information

• Purity: 95+%