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

• ChemBase ID: 308589
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: n1c(noc1CN)Cc1sccc1
• Canonical SMILES: NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C8H9N3OS/c9-5-8-10-7(11-12-8)4-6-2-1-3-13-6/h1-3H,4-5,9H2
• InChIKey: XFUKSEFNZNMJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933708-44-2
• MDL Number: MFCD11505302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29435804
• LogD (pH = 7.4): 1.1395912
• Log P: 1.3213613
• Molar Refractivity: 50.7107 cm^3
• Polarizability: 18.86558 Å^3
• Polar Surface Area: 64.94 Å^2