5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118159
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: o1c(nnc1N)Cc1sccc1
• Canonical SMILES: Nc1nnc(o1)Cc1cccs1
• InChI: InChI=1S/C7H7N3OS/c8-7-10-9-6(11-7)4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,10)
• InChIKey: QMFOBSJYPCYCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-thienylmethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 926254-65-1
• MDL Number: MFCD09041624
• PubChem SID: 162090027
• PubChem CID: 16768121

CALCULATED PROPERTIES

• Acid pKa: 12.63843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6802952
• LogD (pH = 7.4): 0.68029314
• Log P: 0.6802955
• Molar Refractivity: 47.2098 cm^3
• Polarizability: 16.680672 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.492

Product Information

• Purity: 95+%