[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase ID: 263820
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: n1c(noc1CN)c1cscc1
• Canonical SMILES: NCc1onc(n1)c1cscc1
• InChI: InChI=1S/C7H7N3OS/c8-3-6-9-7(10-11-6)5-1-2-12-4-5/h1-2,4H,3,8H2
• InChIKey: RHJYSABXBGCGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: [3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanamine

Database IDs

• MDL Number: MFCD12144929
• PubChem SID: 164319730
• PubChem CID: 43422880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42513245
• LogD (pH = 7.4): 1.0052197
• Log P: 1.1849868
• Molar Refractivity: 56.9914 cm^3
• Polarizability: 17.784092 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%