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

• ChemBase ID: 241920
• Molecular Formular: C9H14N6O
• Molecular Mass: 222.24706
• Monoisotopic Mass: 222.1229091
• SMILES: c1(nc(on1)C(CC(C)C)N)c1nnc[nH]1
• Canonical SMILES: NC(c1onc(n1)c1[nH]cnn1)CC(C)C
• InChI: InChI=1S/C9H14N6O/c1-5(2)3-6(10)9-13-8(15-16-9)7-11-4-12-14-7/h4-6H,3,10H2,1-2H3,(H,11,12,14)
• InChIKey: AIXVWDVKSCDBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11125447
• PubChem SID: 164297830
• PubChem CID: 43110749

CALCULATED PROPERTIES

• Acid pKa: 6.966194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5648104
• LogD (pH = 7.4): -0.3426443
• Log P: -0.41587803
• Molar Refractivity: 81.1895 cm^3
• Polarizability: 21.797676 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%