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

• ChemBase ID: 238448
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c1(c2c(ncs2)C)nc(no1)CN
• Canonical SMILES: NCc1noc(n1)c1scnc1C
• InChI: InChI=1S/C7H8N4OS/c1-4-6(13-3-9-4)7-10-5(2-8)11-12-7/h3H,2,8H2,1H3
• InChIKey: VORUQLQCVJYXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14625644
• PubChem SID: 164294358
• PubChem CID: 61324578

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8321042
• LogD (pH = 7.4): -0.22461815
• Log P: 0.10465638
• Molar Refractivity: 59.3438 cm^3
• Polarizability: 18.71433 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.643

Product Information

• Purity: 95%