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

• ChemBase ID: 76557
• Molecular Formular: C7H10N6O2
• Molecular Mass: 210.1933
• Monoisotopic Mass: 210.08652359
• SMILES: n1c(n2c(cnn2)C(O)(C)C)c(no1)N
• Canonical SMILES: Nc1nonc1n1nncc1C(O)(C)C
• InChI: InChI=1S/C7H10N6O2/c1-7(2,14)4-3-9-12-13(4)6-5(8)10-15-11-6/h3,14H,1-2H3,(H2,8,10)
• InChIKey: UAQQJLKNACTKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01305918
• PubChem SID: 162041461
• PubChem CID: 1250085

CALCULATED PROPERTIES

• Acid pKa: 12.57871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.52317536
• LogD (pH = 7.4): -0.5231768
• Log P: -0.5231741
• Molar Refractivity: 54.2251 cm^3
• Polarizability: 18.47234 Å^3
• Polar Surface Area: 115.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant