2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

• ChemBase ID: 242276
• Molecular Formular: C8H12N6O
• Molecular Mass: 208.22048
• Monoisotopic Mass: 208.10725903
• SMILES: c1(nc(on1)C(N)C(C)C)c1nnc[nH]1
• Canonical SMILES: CC(C(c1onc(n1)c1nnc[nH]1)N)C
• InChI: InChI=1S/C8H12N6O/c1-4(2)5(9)8-12-7(14-15-8)6-10-3-11-13-6/h3-5H,9H2,1-2H3,(H,10,11,13)
• InChIKey: SZOWEFTYJJMKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
• IUPAC Traditional name: 2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
• Synonyms: 2-methyl-1-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

Database IDs

• MDL Number: MFCD11120072
• PubChem SID: 164298186
• PubChem CID: 43102003

CALCULATED PROPERTIES

• Acid pKa: 7.0009246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0052435
• LogD (pH = 7.4): -0.7420078
• Log P: -0.8359569
• Molar Refractivity: 76.5115 cm^3
• Polarizability: 19.972683 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%