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

• ChemBase ID: 242022
• Molecular Formular: C9H14N6O
• Molecular Mass: 222.24706
• Monoisotopic Mass: 222.1229091
• SMILES: c1(nc(on1)C(C(C)(C)C)N)c1nnc[nH]1
• Canonical SMILES: NC(C(C)(C)C)c1onc(n1)c1nnc[nH]1
• InChI: InChI=1S/C9H14N6O/c1-9(2,3)5(10)8-13-7(15-16-8)6-11-4-12-14-6/h4-5H,10H2,1-3H3,(H,11,12,14)
• InChIKey: ITFNIZSGXYLNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12177014
• PubChem SID: 164297932
• PubChem CID: 43470411

CALCULATED PROPERTIES

• Acid pKa: 6.8964562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3213018
• LogD (pH = 7.4): -0.18151751
• Log P: -0.21817382
• Molar Refractivity: 80.9096 cm^3
• Polarizability: 21.797651 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.467

Product Information

• Purity: 95%