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

• ChemBase ID: 263947
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(oc(nn1)N)c1sc(cc1)C
• Canonical SMILES: Nc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C7H7N3OS/c1-4-2-3-5(12-4)6-9-10-7(8)11-6/h2-3H,1H3,(H2,8,10)
• InChIKey: TYDKYPGJOIQJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09804507
• PubChem SID: 164319857
• PubChem CID: 18072969

CALCULATED PROPERTIES

• Acid pKa: 12.467396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2577885
• LogD (pH = 7.4): 1.2577852
• Log P: 1.2577887
• Molar Refractivity: 58.2051 cm^3
• Polarizability: 17.341612 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%